N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C32H42ClN5O2 — CID 129299203

IUPACN-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(C[C@@H](C)CC(C)CCC)cc(Cl)c32)C1
InChIInChI=1S/C32H42ClN5O2/c1-6-10-21(3)15-22(4)16-24-18-27(33)30-28(19-24)35-32(36-31(40)25-12-13-34-23(5)17-25)38(30)26-11-8-9-14-37(20-26)29(39)7-2/h7,12-13,17-19,21-22,26H,2,6,8-11,14-16,20H2,1,3-5H3,(H,35,36,40)/t21?,22-,26+/m0/s1
InChIKeySRJSESHMYBFZKQ-UGPPBOCOSA-N
MW564.17 g/mol
LogP7.39
Rot. Bonds10

About N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 129299203) has the molecular formula C32H42ClN5O2 and a molecular weight of 564.17 g/mol. Its IUPAC name is N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID129299203
Molecular FormulaC32H42ClN5O2
Molecular Weight564.17 g/mol
Exact Mass563.30
IUPAC NameN-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(C[C@@H](C)CC(C)CCC)cc(Cl)c32)C1
InChIInChI=1S/C32H42ClN5O2/c1-6-10-21(3)15-22(4)16-24-18-27(33)30-28(19-24)35-32(36-31(40)25-12-13-34-23(5)17-25)38(30)26-11-8-9-14-37(20-26)29(39)7-2/h7,12-13,17-19,21-22,26H,2,6,8-11,14-16,20H2,1,3-5H3,(H,35,36,40)/t21?,22-,26+/m0/s1
InChIKeySRJSESHMYBFZKQ-UGPPBOCOSA-N
XLogP7.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.17
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 129299203) is N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(C[C@@H](C)CC(C)CCC)cc(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is SRJSESHMYBFZKQ-UGPPBOCOSA-N. The full InChI is InChI=1S/C32H42ClN5O2/c1-6-10-21(3)15-22(4)16-24-18-27(33)30-28(19-24)35-32(36-31(40)25-12-13-34-23(5)17-25)38(30)26-11-8-9-14-37(20-26)29(39)7-2/h7,12-13,17-19,21-22,26H,2,6,8-11,14-16,20H2,1,3-5H3,(H,35,36,40)/t21?,22-,26+/m0/s1.
What are the key properties of N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 564.17 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-5-[(2S)-2,4-dimethylheptyl]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 129299203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).