6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide

C27H26N6O2 — CID 125005305

IUPAC6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)nc1
InChIInChI=1S/C27H26N6O2/c1-19-10-11-25(29-16-19)31-26(34)23-8-3-7-22(30-23)24-9-4-13-33(24)27(35)21-6-2-5-20(15-21)17-32-14-12-28-18-32/h2-3,5-8,10-12,14-16,18,24H,4,9,13,17H2,1H3,(H,29,31,34)/t24-/m0/s1
InChIKeyTYDQDDOLOXAKNK-DEOSSOPVSA-N
MW466.55 g/mol
LogP4.26
Rot. Bonds6

About 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide

6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide (PubChem CID 125005305) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
PubChem CID125005305
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)nc1
InChIInChI=1S/C27H26N6O2/c1-19-10-11-25(29-16-19)31-26(34)23-8-3-7-22(30-23)24-9-4-13-33(24)27(35)21-6-2-5-20(15-21)17-32-14-12-28-18-32/h2-3,5-8,10-12,14-16,18,24H,4,9,13,17H2,1H3,(H,29,31,34)/t24-/m0/s1
InChIKeyTYDQDDOLOXAKNK-DEOSSOPVSA-N
XLogP4.26
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-2-pyridinyl)-6-[(2S)-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]pyridine-2-carboxamide
CID 125014801
[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 125003401
[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-(4-methoxyphenoxy)-6-methylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 129455816
6-[(2R)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 124987317
N-cyclopentyl-7-[1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110152773
N-cyclopentyl-7-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124947005
6-[(2R)-1-[2-[3-(dimethylamino)phenoxy]acetyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 124945798
6-[(2R)-1-[1-(1-methylpiperidin-4-yl)piperidine-4-carbonyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 124956223
6-[1-[3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)propanoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 110152826
6-[1-[3-(3,5-dioxomorpholin-4-yl)propanoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 110122471
[(2R)-2-[4-(2-fluorophenoxy)-6-methylpyrimidin-2-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 129457642
N-[3-(imidazol-1-ylmethyl)phenyl]-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 47050883

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide (CID 125005305) is 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)nc1.
What is the InChIKey of 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide?
The InChIKey is TYDQDDOLOXAKNK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-19-10-11-25(29-16-19)31-26(34)23-8-3-7-22(30-23)24-9-4-13-33(24)27(35)21-6-2-5-20(15-21)17-32-14-12-28-18-32/h2-3,5-8,10-12,14-16,18,24H,4,9,13,17H2,1H3,(H,29,31,34)/t24-/m0/s1.
What are the key properties of 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide?
6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-[3-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]-N-(5-methyl-2-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 125005305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).