(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide

C25H27N6O2+ — CID 69060515

IUPAC(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)C(=O)Nc1ccccc1-n1cccn1
InChIInChI=1S/C25H26N6O2/c1-18-8-6-17-31(18,24(32)14-13-23-27-19-9-2-3-10-20(19)28-23)25(33)29-21-11-4-5-12-22(21)30-16-7-15-26-30/h2-5,7,9-12,15-16,18H,6,8,13-14,17H2,1H3,(H-,27,28,29,33)/p+1/t18-,31?/m1/s1
InChIKeyWJKVPMURTXKBIF-BPNQMYTISA-O
MW443.53 g/mol
LogP4.44
Rot. Bonds5

About (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide

(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 69060515) has the molecular formula C25H27N6O2+ and a molecular weight of 443.53 g/mol. Its IUPAC name is (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
PubChem CID69060515
Molecular FormulaC25H27N6O2+
Molecular Weight443.53 g/mol
Exact Mass443.22
IUPAC Name(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)C(=O)Nc1ccccc1-n1cccn1
InChIInChI=1S/C25H26N6O2/c1-18-8-6-17-31(18,24(32)14-13-23-27-19-9-2-3-10-20(19)28-23)25(33)29-21-11-4-5-12-22(21)30-16-7-15-26-30/h2-5,7,9-12,15-16,18H,6,8,13-14,17H2,1H3,(H-,27,28,29,33)/p+1/t18-,31?/m1/s1
InChIKeyWJKVPMURTXKBIF-BPNQMYTISA-O
XLogP4.44
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
CID 87677928
(2R)-2-methyl-1-(5-oxo-5-phenylpentanoyl)-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69062645
(2R)-2-methyl-1-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide
CID 69062846
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-piperidin-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
CID 87678058
(2R)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(1,2-diphenylethyl)-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91576594
3-methyl-N-(2-pyrazol-1-ylphenyl)but-2-enamide
CID 47234607
4-hydroxy-N-(2-pyrazol-1-ylphenyl)butanamide
CID 79200496
3-(ethylamino)-N-(2-pyrazol-1-ylphenyl)propanamide
CID 62833081
3-(1H-benzimidazol-2-yl)-N-(4-hydroxycyclohexyl)propanamide
CID 43393264
3-(1H-benzimidazol-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 154735503
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
N-[3-[3-(1H-benzimidazol-2-yl)propanoylamino]phenyl]-2-pyrazol-1-ylpropanamide
CID 46468409

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide (CID 69060515) is (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)C(=O)Nc1ccccc1-n1cccn1.
What is the InChIKey of (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is WJKVPMURTXKBIF-BPNQMYTISA-O. The full InChI is InChI=1S/C25H26N6O2/c1-18-8-6-17-31(18,24(32)14-13-23-27-19-9-2-3-10-20(19)28-23)25(33)29-21-11-4-5-12-22(21)30-16-7-15-26-30/h2-5,7,9-12,15-16,18H,6,8,13-14,17H2,1H3,(H-,27,28,29,33)/p+1/t18-,31?/m1/s1.
What are the key properties of (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide?
(2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methyl-N-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 69060515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).