N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide

C26H29N5O2 — CID 155125028

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide
SMILESCc1nc2c(C)c(Cc3ccc(-n4cccn4)cc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)c2[nH]1
InChIInChI=1S/C26H29N5O2/c1-16-19(14-18-8-10-20(11-9-18)31-13-5-12-27-31)15-21(25-24(16)28-17(2)29-25)26(33)30-22-6-3-4-7-23(22)32/h5,8-13,15,22-23,32H,3-4,6-7,14H2,1-2H3,(H,28,29)(H,30,33)/t22-,23-/m0/s1
InChIKeyXSXHKTTWKJZVII-GOTSBHOMSA-N
MW443.55 g/mol
LogP3.99
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide (PubChem CID 155125028) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide
PubChem CID155125028
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide
SMILESCc1nc2c(C)c(Cc3ccc(-n4cccn4)cc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)c2[nH]1
InChIInChI=1S/C26H29N5O2/c1-16-19(14-18-8-10-20(11-9-18)31-13-5-12-27-31)15-21(25-24(16)28-17(2)29-25)26(33)30-22-6-3-4-7-23(22)32/h5,8-13,15,22-23,32H,3-4,6-7,14H2,1-2H3,(H,28,29)(H,30,33)/t22-,23-/m0/s1
InChIKeyXSXHKTTWKJZVII-GOTSBHOMSA-N
XLogP3.99
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593
2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404570
2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethyl-5-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 137404589
N-[(1S,2S)-2-hydroxycyclohexyl]-6-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017522
N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 162482301
5-cyclopropyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017486
N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017457
N-[(2S)-2-hydroxycyclopentyl]-5-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129045248
5-(difluoromethyl)-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017476
N-[(1S,2S)-2-hydroxycyclopentyl]-5-oxo-6-[(4-pyrazol-1-ylphenyl)methyl]-1,6-naphthyridine-8-carboxamide
CID 162772174
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424
N-[(1R,2R)-2-hydroxycyclohexyl]-3,7-dimethyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzimidazole-4-carboxamide
CID 155133238

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide (CID 155125028) is N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide is Cc1nc2c(C)c(Cc3ccc(-n4cccn4)cc3)cc(C(=O)N[C@H]3CCCC[C@@H]3O)c2[nH]1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide?
The InChIKey is XSXHKTTWKJZVII-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-19(14-18-8-10-20(11-9-18)31-13-5-12-27-31)15-21(25-24(16)28-17(2)29-25)26(33)30-22-6-3-4-7-23(22)32/h5,8-13,15,22-23,32H,3-4,6-7,14H2,1-2H3,(H,28,29)(H,30,33)/t22-,23-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-2,7-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 155125028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).