[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone

C23H20ClFN6O2 — CID 72694582

IUPAC[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(OC)c2F)C1
InChIInChI=1S/C23H20ClFN6O2/c1-12-10-17(22-28-15-5-4-14(24)13(2)21(15)29-22)30(11-12)23(32)19-16(31-26-8-9-27-31)6-7-18(33-3)20(19)25/h4-9,17H,1,10-11H2,2-3H3,(H,28,29)/t17-/m0/s1
InChIKeyFZZMSUDTQOQSBH-KRWDZBQOSA-N
MW466.90 g/mol
LogP4.40
Rot. Bonds4

About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (PubChem CID 72694582) has the molecular formula C23H20ClFN6O2 and a molecular weight of 466.90 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
PubChem CID72694582
Molecular FormulaC23H20ClFN6O2
Molecular Weight466.90 g/mol
Exact Mass466.13
IUPAC Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(OC)c2F)C1
InChIInChI=1S/C23H20ClFN6O2/c1-12-10-17(22-28-15-5-4-14(24)13(2)21(15)29-22)30(11-12)23(32)19-16(31-26-8-9-27-31)6-7-18(33-3)20(19)25/h4-9,17H,1,10-11H2,2-3H3,(H,28,29)/t17-/m0/s1
InChIKeyFZZMSUDTQOQSBH-KRWDZBQOSA-N
XLogP4.40
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.40
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-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (CID 72694582) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(OC)c2F)C1.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is FZZMSUDTQOQSBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClFN6O2/c1-12-10-17(22-28-15-5-4-14(24)13(2)21(15)29-22)30(11-12)23(32)19-16(31-26-8-9-27-31)6-7-18(33-3)20(19)25/h4-9,17H,1,10-11H2,2-3H3,(H,28,29)/t17-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 466.90 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 72694582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).