[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C24H19ClF3N5O — CID 118127833

IUPAC[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(C)ccc2-n2cccn2)C1
InChIInChI=1S/C24H19ClF3N5O/c1-13-4-5-20(33-7-3-6-29-33)15(8-13)23(34)32-12-14(2)9-21(32)22-30-18-10-16(24(26,27)28)17(25)11-19(18)31-22/h3-8,10-11,21H,2,9,12H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyFVVWFCZTMFWMEU-NRFANRHFSA-N
MW485.90 g/mol
LogP5.87
Rot. Bonds3

About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 118127833) has the molecular formula C24H19ClF3N5O and a molecular weight of 485.90 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID118127833
Molecular FormulaC24H19ClF3N5O
Molecular Weight485.90 g/mol
Exact Mass485.12
IUPAC Name[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESC=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(C)ccc2-n2cccn2)C1
InChIInChI=1S/C24H19ClF3N5O/c1-13-4-5-20(33-7-3-6-29-33)15(8-13)23(34)32-12-14(2)9-21(32)22-30-18-10-16(24(26,27)28)17(25)11-19(18)31-22/h3-8,10-11,21H,2,9,12H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyFVVWFCZTMFWMEU-NRFANRHFSA-N
XLogP5.87
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 118127833) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is C=C1C[C@@H](c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)N(C(=O)c2cc(C)ccc2-n2cccn2)C1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is FVVWFCZTMFWMEU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19ClF3N5O/c1-13-4-5-20(33-7-3-6-29-33)15(8-13)23(34)32-12-14(2)9-21(32)22-30-18-10-16(24(26,27)28)17(25)11-19(18)31-22/h3-8,10-11,21H,2,9,12H2,1H3,(H,30,31)/t21-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 485.90 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 118127833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).