(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide

C21H20F3N5O2S — CID 70320636

IUPAC(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccn1)C(F)(F)F)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)18(15-8-3-4-10-25-15)28-19(31)16-9-5-11-29(16)17(30)12-32-20-26-13-6-1-2-7-14(13)27-20/h1-4,6-8,10,16,18H,5,9,11-12H2,(H,26,27)(H,28,31)/t16-,18?/m0/s1
InChIKeyNEQYOEVGSRCXPJ-ATNAJCNCSA-N
MW463.49 g/mol
LogP3.46
Rot. Bonds6

About (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 70320636) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
PubChem CID70320636
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(c1ccccn1)C(F)(F)F)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)18(15-8-3-4-10-25-15)28-19(31)16-9-5-11-29(16)17(30)12-32-20-26-13-6-1-2-7-14(13)27-20/h1-4,6-8,10,16,18H,5,9,11-12H2,(H,26,27)(H,28,31)/t16-,18?/m0/s1
InChIKeyNEQYOEVGSRCXPJ-ATNAJCNCSA-N
XLogP3.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide (CID 70320636) is (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is O=C(NC(c1ccccn1)C(F)(F)F)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
The InChIKey is NEQYOEVGSRCXPJ-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)18(15-8-3-4-10-25-15)28-19(31)16-9-5-11-29(16)17(30)12-32-20-26-13-6-1-2-7-14(13)27-20/h1-4,6-8,10,16,18H,5,9,11-12H2,(H,26,27)(H,28,31)/t16-,18?/m0/s1.
What are the key properties of (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70320636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).