Structural Complex
Chemical ID: FFR
IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=C(c2cccc(OCc3ccccc3)n2)CCN(Cc2nc3cccnc3n2C[C@@H]2CCO2)C1
InChI: InChI=1S/C28H29N5O2/c1-2-6-21(7-3-1)20-35-27-10-4-8-24(31-27)22-11-15-32(16-12-22)19-26-30-25-9-5-14-29-28(25)33(26)18-23-13-17-34-23/h1-11,14,23H,12-13,15-20H2/t23-/m0/s1
InChI Key: AAZSJUJKOMJIMQ-QHCPKHFHSA-N
Physiochemical Descriptor:
Formula: C30 H27 F N6 O4
Molecular weight: 554.572
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 41
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C30H27FN6O4/c31-23-14-19(15-32)4-5-21(23)18-41-28-3-1-2-24(34-28)20-8-11-36(12-9-20)17-27-33-25-6-7-26(30(38)39)35-29(25)37(27)16-22-10-13-40-22/h1-8,14,22H,9-13,16-18H2,(H,38,39)/t22-/m0/s1
InChIKey InChI 1.03 QJTZURDDCIYTGM-QFIPXVFZSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2n1
SMILES CACTVS 3.385 OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2n1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4C[C@@H]6CCO6)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4CC6CCO6)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 149050799
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