GIL

2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CARBONYL]BEN ZOIC ACID

Created: 2005-10-18
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count0
Bond Count79
Aromatic Bond Count18
2D diagram of GIL
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Chemical Component Summary

Name2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CARBONYL]BEN ZOIC ACID
SynonymsPD0297121
Systematic Name (OpenEye OEToolkits)2-[6-(3-carbamimidoylphenoxy)-4-(di(propan-2-yl)amino)-3,5-difluoro-pyridin-2-yl]oxy-5-(2-methylpropylcarbamoyl)benzoic acid
FormulaC30 H35 F2 N5 O5
Molecular Weight583.626
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NCC(C)C)c3ccc(Oc2nc(Oc1cc(C(=[N@H])N)ccc1)c(F)c(c2F)N(C(C)C)C(C)C)c(C(=O)O)c3
SMILESCACTVS3.341CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(c3)C(N)=N)c(F)c(N(C(C)C)C(C)C)c2F)c(c1)C(O)=O
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccc(cc3C(=O)O)C(=O)NCC(C)C)F)N(C(C)C)C(C)C)F)N
Canonical SMILESCACTVS3.341 CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(c3)C(N)=N)c(F)c(N(C(C)C)C(C)C)c2F)c(c1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 [H]/N=C(\c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccc(cc3C(=O)O)C(=O)NCC(C)C)F)N(C(C)C)C(C)C)F)/N
InChIInChI1.03 InChI=1S/C30H35F2N5O5/c1-15(2)14-35-27(38)19-10-11-22(21(13-19)30(39)40)42-29-24(32)25(37(16(3)4)17(5)6)23(31)28(36-29)41-20-9-7-8-18(12-20)26(33)34/h7-13,15-17H,14H2,1-6H3,(H3,33,34)(H,35,38)(H,39,40)
InChIKeyInChI1.03 JLWMMYZWEHHTFF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 11957383
ChEMBL CHEMBL1182001