(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

C27H25FN4O2 — CID 15949515

IUPAC(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1ccccc1F)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C27H25FN4O2/c28-20-10-3-1-8-18(20)19-9-2-4-11-21(19)31-27(34)24-14-7-17-32(24)26(33)16-15-25-29-22-12-5-6-13-23(22)30-25/h1-6,8-13,24H,7,14-17H2,(H,29,30)(H,31,34)/t24-/m0/s1
InChIKeyIPALSRHCJWQJKQ-DEOSSOPVSA-N
MW456.52 g/mol
LogP4.93
Rot. Bonds6

About (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 15949515) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID15949515
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1-c1ccccc1F)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C27H25FN4O2/c28-20-10-3-1-8-18(20)19-9-2-4-11-21(19)31-27(34)24-14-7-17-32(24)26(33)16-15-25-29-22-12-5-6-13-23(22)30-25/h1-6,8-13,24H,7,14-17H2,(H,29,30)(H,31,34)/t24-/m0/s1
InChIKeyIPALSRHCJWQJKQ-DEOSSOPVSA-N
XLogP4.93
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11093672
Tcs 1102
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N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide
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Histidyltryptophyldiketopiperazine
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(2S)-2-{[(1S)-1-[4-(1H-1,3-benzodiazol-4-yl)phenyl]-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 23648307
c(his-D-phe-arg-trp-Ahx)
CID 44413537
c(his-D-phe-arg-trp-Abu)
CID 44413577
c(his-L-phe-arg-trp-Aoc)
CID 44413592
2-{1-[(2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl}-1H-1,3-benzodiazole-4-carboxamide
CID 11961002
(2S)-N-[1-(1H-1,3-benzodiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646599
2-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190732

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide (CID 15949515) is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccccc1-c1ccccc1F)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is IPALSRHCJWQJKQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25FN4O2/c28-20-10-3-1-8-18(20)19-9-2-4-11-21(19)31-27(34)24-14-7-17-32(24)26(33)16-15-25-29-22-12-5-6-13-23(22)30-25/h1-6,8-13,24H,7,14-17H2,(H,29,30)(H,31,34)/t24-/m0/s1.
What are the key properties of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).