N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide

C27H31N5O2 — CID 155133238

IUPACN-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
SMILESCc1c(Cc2ccc(-c3cnn(C)c3)cc2)cc(C(=O)N[C@@H]2CCCC[C@H]2O)c2c1ncn2C
InChIInChI=1S/C27H31N5O2/c1-17-20(12-18-8-10-19(11-9-18)21-14-29-32(3)15-21)13-22(26-25(17)28-16-31(26)2)27(34)30-23-6-4-5-7-24(23)33/h8-11,13-16,23-24,33H,4-7,12H2,1-3H3,(H,30,34)/t23-,24-/m1/s1
InChIKeyWLHSLDDDIVJCHM-DNQXCXABSA-N
MW457.58 g/mol
LogP3.91
Rot. Bonds5

About N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide

N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide (PubChem CID 155133238) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
PubChem CID155133238
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
SMILESCc1c(Cc2ccc(-c3cnn(C)c3)cc2)cc(C(=O)N[C@@H]2CCCC[C@H]2O)c2c1ncn2C
InChIInChI=1S/C27H31N5O2/c1-17-20(12-18-8-10-19(11-9-18)21-14-29-32(3)15-21)13-22(26-25(17)28-16-31(26)2)27(34)30-23-6-4-5-7-24(23)33/h8-11,13-16,23-24,33H,4-7,12H2,1-3H3,(H,30,34)/t23-,24-/m1/s1
InChIKeyWLHSLDDDIVJCHM-DNQXCXABSA-N
XLogP3.91
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide (CID 155133238) is N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide is Cc1c(Cc2ccc(-c3cnn(C)c3)cc2)cc(C(=O)N[C@@H]2CCCC[C@H]2O)c2c1ncn2C.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide?
The InChIKey is WLHSLDDDIVJCHM-DNQXCXABSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-17-20(12-18-8-10-19(11-9-18)21-14-29-32(3)15-21)13-22(26-25(17)28-16-31(26)2)27(34)30-23-6-4-5-7-24(23)33/h8-11,13-16,23-24,33H,4-7,12H2,1-3H3,(H,30,34)/t23-,24-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide?
N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 155133238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).