N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen

C31H35N7O2 — CID 161392104

IUPACN-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
SMILESCN1CCC(NC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3cccc(-c5ccncc5)c3)n4C)ccn2)CC1.[H][H].[H][H]
InChIInChI=1S/C31H31N7O2.2H2/c1-37-16-11-23(12-17-37)34-30(39)28-20-26(10-15-33-28)40-25-6-7-29-27(19-25)36-31(38(29)2)35-24-5-3-4-22(18-24)21-8-13-32-14-9-21;;/h3-10,13-15,18-20,23H,11-12,16-17H2,1-2H3,(H,34,39)(H,35,36);2*1H
InChIKeyVTCSERIPUNSMCN-UHFFFAOYSA-N
MW537.67 g/mol
LogP5.88
Rot. Bonds7

About N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen

N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen (PubChem CID 161392104) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
PubChem CID161392104
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC NameN-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
SMILESCN1CCC(NC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3cccc(-c5ccncc5)c3)n4C)ccn2)CC1.[H][H].[H][H]
InChIInChI=1S/C31H31N7O2.2H2/c1-37-16-11-23(12-17-37)34-30(39)28-20-26(10-15-33-28)40-25-6-7-29-27(19-25)36-31(38(29)2)35-24-5-3-4-22(18-24)21-8-13-32-14-9-21;;/h3-10,13-15,18-20,23H,11-12,16-17H2,1-2H3,(H,34,39)(H,35,36);2*1H
InChIKeyVTCSERIPUNSMCN-UHFFFAOYSA-N
XLogP5.88
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-methyl-2-(4-methyl-3-thiophen-2-ylanilino)benzimidazol-5-yl]oxy-N-(1-methylpiperidin-4-yl)pyridine-2-carboxamide;molecular hydrogen
CID 159034213
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 58665180
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane
CID 161269377
4-[2-[3-(furan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040449
N-[3-(1-methylpiperidin-4-yl)propyl]-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 59434844
4-[2-[3-(3-chloro-4-pyridinyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041059
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 22041089
4-[2-(3-cycloheptylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041074
4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 22040396
N-methyl-4-[1-methyl-2-[3-(trifluoromethylsulfanyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 158740821
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
CID 59790245

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen?
The IUPAC name of N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen (CID 161392104) is N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen is CN1CCC(NC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3cccc(-c5ccncc5)c3)n4C)ccn2)CC1.[H][H].[H][H].
What is the InChIKey of N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen?
The InChIKey is VTCSERIPUNSMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2.2H2/c1-37-16-11-23(12-17-37)34-30(39)28-20-26(10-15-33-28)40-25-6-7-29-27(19-25)36-31(38(29)2)35-24-5-3-4-22(18-24)21-8-13-32-14-9-21;;/h3-10,13-15,18-20,23H,11-12,16-17H2,1-2H3,(H,34,39)(H,35,36);2*1H.
What are the key properties of N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen?
N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen has a molecular weight of 537.67 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 161392104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).