3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide

C36H45FN8O3 — CID 166926921

IUPAC3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide
SMILESCOc1ccncc1-c1nc(C)cc(C(=O)Nc2nc3cc(N4CCC(N5CCN(C)CC5)CC4)ccc3n2C2CCC(O)CC2)c1F
InChIInChI=1S/C36H45FN8O3/c1-23-20-28(33(37)34(39-23)29-22-38-13-10-32(29)48-3)35(47)41-36-40-30-21-26(6-9-31(30)45(36)25-4-7-27(46)8-5-25)43-14-11-24(12-15-43)44-18-16-42(2)17-19-44/h6,9-10,13,20-22,24-25,27,46H,4-5,7-8,11-12,14-19H2,1-3H3,(H,40,41,47)
InChIKeySRQBUFMNGZVIRN-UHFFFAOYSA-N
MW656.81 g/mol
LogP4.89
Rot. Bonds7

About 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide

3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide (PubChem CID 166926921) has the molecular formula C36H45FN8O3 and a molecular weight of 656.81 g/mol. Its IUPAC name is 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide
PubChem CID166926921
Molecular FormulaC36H45FN8O3
Molecular Weight656.81 g/mol
Exact Mass656.36
IUPAC Name3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide
SMILESCOc1ccncc1-c1nc(C)cc(C(=O)Nc2nc3cc(N4CCC(N5CCN(C)CC5)CC4)ccc3n2C2CCC(O)CC2)c1F
InChIInChI=1S/C36H45FN8O3/c1-23-20-28(33(37)34(39-23)29-22-38-13-10-32(29)48-3)35(47)41-36-40-30-21-26(6-9-31(30)45(36)25-4-7-27(46)8-5-25)43-14-11-24(12-15-43)44-18-16-42(2)17-19-44/h6,9-10,13,20-22,24-25,27,46H,4-5,7-8,11-12,14-19H2,1-3H3,(H,40,41,47)
InChIKeySRQBUFMNGZVIRN-UHFFFAOYSA-N
XLogP4.89
TPSA111.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.81
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide with MolForge

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Related Compounds

3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
CID 166927103
N-[6-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide
CID 166926933
3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
CID 166927136
N-[6-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide
CID 166926939
N-[1-(4-hydroxycyclohexyl)-5-methylbenzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
CID 139447595
N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide
CID 166927111
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
CID 86677522
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 153406318
N-[4-methoxy-5-[[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 178090180
[3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid
CID 138648279
4-N-cyclopropyl-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936168
4-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzamide
CID 66711516

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide?
The IUPAC name of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide (CID 166926921) is 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide is COc1ccncc1-c1nc(C)cc(C(=O)Nc2nc3cc(N4CCC(N5CCN(C)CC5)CC4)ccc3n2C2CCC(O)CC2)c1F.
What is the InChIKey of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide?
The InChIKey is SRQBUFMNGZVIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN8O3/c1-23-20-28(33(37)34(39-23)29-22-38-13-10-32(29)48-3)35(47)41-36-40-30-21-26(6-9-31(30)45(36)25-4-7-27(46)8-5-25)43-14-11-24(12-15-43)44-18-16-42(2)17-19-44/h6,9-10,13,20-22,24-25,27,46H,4-5,7-8,11-12,14-19H2,1-3H3,(H,40,41,47).
What are the key properties of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide?
3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide has a molecular weight of 656.81 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 166926921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).