[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone

C23H22N6O — CID 118127123

IUPAC[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone
SMILESC=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)ccc2-n2cccn2)C1
InChIInChI=1S/C23H22N6O/c1-14-12-19(22-26-17-7-4-6-15(2)20(17)27-22)28(13-14)23(30)21-18(9-8-16(3)25-21)29-11-5-10-24-29/h4-11,19H,1,12-13H2,2-3H3,(H,26,27)/t19-/m0/s1
InChIKeyCTUIYHOUERTMHH-IBGZPJMESA-N
MW398.47 g/mol
LogP3.90
Rot. Bonds3

About [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone

[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone (PubChem CID 118127123) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone
PubChem CID118127123
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone
SMILESC=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)ccc2-n2cccn2)C1
InChIInChI=1S/C23H22N6O/c1-14-12-19(22-26-17-7-4-6-15(2)20(17)27-22)28(13-14)23(30)21-18(9-8-16(3)25-21)29-11-5-10-24-29/h4-11,19H,1,12-13H2,2-3H3,(H,26,27)/t19-/m0/s1
InChIKeyCTUIYHOUERTMHH-IBGZPJMESA-N
XLogP3.90
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone?
The IUPAC name of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone (CID 118127123) is [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone is C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)ccc2-n2cccn2)C1.
What is the InChIKey of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone?
The InChIKey is CTUIYHOUERTMHH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N6O/c1-14-12-19(22-26-17-7-4-6-15(2)20(17)27-22)28(13-14)23(30)21-18(9-8-16(3)25-21)29-11-5-10-24-29/h4-11,19H,1,12-13H2,2-3H3,(H,26,27)/t19-/m0/s1.
What are the key properties of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone?
[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone has a molecular weight of 398.47 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone is sourced from PubChem (CID 118127123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).