N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide

C31H34FN5O2 — CID 66562380

IUPACN-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1ccc(F)cc1Nc1cc(NCC2CCOCC2)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
InChIInChI=1S/C31H34FN5O2/c1-19-3-4-22(32)14-27(19)35-24-15-28(33-17-21-9-11-39-12-10-21)30-29(16-24)37(18-34-30)25-7-8-26(20(2)13-25)31(38)36-23-5-6-23/h3-4,7-8,13-16,18,21,23,33,35H,5-6,9-12,17H2,1-2H3,(H,36,38)
InChIKeyJVOUXETZMNZILZ-UHFFFAOYSA-N
MW527.64 g/mol
LogP6.26
Rot. Bonds8

About N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562380) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562380
Molecular FormulaC31H34FN5O2
Molecular Weight527.64 g/mol
Exact Mass527.27
IUPAC NameN-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1ccc(F)cc1Nc1cc(NCC2CCOCC2)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1
InChIInChI=1S/C31H34FN5O2/c1-19-3-4-22(32)14-27(19)35-24-15-28(33-17-21-9-11-39-12-10-21)30-29(16-24)37(18-34-30)25-7-8-26(20(2)13-25)31(38)36-23-5-6-23/h3-4,7-8,13-16,18,21,23,33,35H,5-6,9-12,17H2,1-2H3,(H,36,38)
InChIKeyJVOUXETZMNZILZ-UHFFFAOYSA-N
XLogP6.26
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Tsr-011
CID 57345941
TSR-011-isomer
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N-(2-amino-5-phenylphenyl)-1-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
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1-[(2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132010
1-[(2,4-difluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132013
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CID 44528581
N-(3-(1-(6-(2-methoxyethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(trifluoromethyl)benzamide
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3,4-difluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650032
N-(1-(cis-4-(Isopropylcarbamoyl)cyclohexyl)-6-(piperidin-1-ylmethyl)-1H-benzo[d]imidazol-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562380) is N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1ccc(F)cc1Nc1cc(NCC2CCOCC2)c2ncn(-c3ccc(C(=O)NC4CC4)c(C)c3)c2c1.
What is the InChIKey of N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is JVOUXETZMNZILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-19-3-4-22(32)14-27(19)35-24-15-28(33-17-21-9-11-39-12-10-21)30-29(16-24)37(18-34-30)25-7-8-26(20(2)13-25)31(38)36-23-5-6-23/h3-4,7-8,13-16,18,21,23,33,35H,5-6,9-12,17H2,1-2H3,(H,36,38).
What are the key properties of N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 527.64 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(5-fluoro-2-methylanilino)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).