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

C22H21N7O — CID 118127471

IUPAC[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESC=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)ccc2-n2nccn2)C1
InChIInChI=1S/C22H21N7O/c1-13-11-18(21-26-16-6-4-5-14(2)19(16)27-21)28(12-13)22(30)20-17(8-7-15(3)25-20)29-23-9-10-24-29/h4-10,18H,1,11-12H2,2-3H3,(H,26,27)/t18-/m0/s1
InChIKeySXIJDVGGCLAGHN-SFHVURJKSA-N
MW399.46 g/mol
LogP3.30
Rot. Bonds3

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

[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 118127471) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID118127471
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESC=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)ccc2-n2nccn2)C1
InChIInChI=1S/C22H21N7O/c1-13-11-18(21-26-16-6-4-5-14(2)19(16)27-21)28(12-13)22(30)20-17(8-7-15(3)25-20)29-23-9-10-24-29/h4-10,18H,1,11-12H2,2-3H3,(H,26,27)/t18-/m0/s1
InChIKeySXIJDVGGCLAGHN-SFHVURJKSA-N
XLogP3.30
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 118127471) is [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-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-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)ccc2-n2nccn2)C1.
What is the InChIKey of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is SXIJDVGGCLAGHN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N7O/c1-13-11-18(21-26-16-6-4-5-14(2)19(16)27-21)28(12-13)22(30)20-17(8-7-15(3)25-20)29-23-9-10-24-29/h4-10,18H,1,11-12H2,2-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 399.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 118127471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).