4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen

C31H39FN8O4S — CID 159596283

IUPAC4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen
SMILESCn1cnc(S(=O)(=O)NCCNC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3ccc(F)c(C5CCCC5)c3)n4C)ccn2)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C31H33FN8O4S.3H2/c1-39-18-29(35-19-39)45(42,43)36-14-13-34-30(41)27-17-23(11-12-33-27)44-22-8-10-28-26(16-22)38-31(40(28)2)37-21-7-9-25(32)24(15-21)20-5-3-4-6-20;;;/h7-12,15-20,36H,3-6,13-14H2,1-2H3,(H,34,41)(H,37,38);3*1H
InChIKeyMKWQMEXKBPGJQH-UHFFFAOYSA-N
MW638.77 g/mol
LogP5.48
Rot. Bonds11

About 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen

4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen (PubChem CID 159596283) has the molecular formula C31H39FN8O4S and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen
PubChem CID159596283
Molecular FormulaC31H39FN8O4S
Molecular Weight638.77 g/mol
Exact Mass638.28
IUPAC Name4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen
SMILESCn1cnc(S(=O)(=O)NCCNC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3ccc(F)c(C5CCCC5)c3)n4C)ccn2)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C31H33FN8O4S.3H2/c1-39-18-29(35-19-39)45(42,43)36-14-13-34-30(41)27-17-23(11-12-33-27)44-22-8-10-28-26(16-22)38-31(40(28)2)37-21-7-9-25(32)24(15-21)20-5-3-4-6-20;;;/h7-12,15-20,36H,3-6,13-14H2,1-2H3,(H,34,41)(H,37,38);3*1H
InChIKeyMKWQMEXKBPGJQH-UHFFFAOYSA-N
XLogP5.48
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-cyclopentyl-4-methylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(methanesulfonamido)ethyl]pyridine-2-carboxamide;molecular hydrogen
CID 158234359
4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide
CID 160504403
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-2-carboxamide
CID 22040922
4-[2-(3-cycloheptylanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041074
1-(dimethylamino)-3-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158963946
(2S)-1-[4-[2-[4-fluoro-3-(oxolan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
CID 69007495
4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide;molecular hydrogen
CID 158503774
4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 22040396
4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 22041012
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 22040413
4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen
CID 159595230
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 22040431

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen?
The IUPAC name of 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen (CID 159596283) is 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen?
The canonical SMILES for 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen is Cn1cnc(S(=O)(=O)NCCNC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3ccc(F)c(C5CCCC5)c3)n4C)ccn2)c1.[H][H].[H][H].[H][H].
What is the InChIKey of 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen?
The InChIKey is MKWQMEXKBPGJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O4S.3H2/c1-39-18-29(35-19-39)45(42,43)36-14-13-34-30(41)27-17-23(11-12-33-27)44-22-8-10-28-26(16-22)38-31(40(28)2)37-21-7-9-25(32)24(15-21)20-5-3-4-6-20;;;/h7-12,15-20,36H,3-6,13-14H2,1-2H3,(H,34,41)(H,37,38);3*1H.
What are the key properties of 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen?
4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen has a molecular weight of 638.77 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-[(1-methylimidazol-4-yl)sulfonylamino]ethyl]pyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159596283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).