(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide

C29H23ClF6N4O3 — CID 135212507

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 135212507) has the molecular formula C29H23ClF6N4O3 and a molecular weight of 624.97 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide
• PubChem CID: 135212507
• Molecular Formula: C29H23ClF6N4O3
• Molecular Weight: 624.97 g/mol
• Exact Mass: 624.14
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1cncc(C(F)(F)F)c1)c1cccc(F)c1
• InChI: InChI=1S/C29H23ClF6N4O3/c30-22-7-2-1-6-21(22)25(26(42)38-18-12-28(32,33)13-18)40(19-5-3-4-17(31)11-19)27(43)23-8-9-24(41)39(23)20-10-16(14-37-15-20)29(34,35)36/h1-7,10-11,14-15,18,23,25H,8-9,12-13H2,(H,38,42)/t23-,25-/m0/s1
• InChIKey: NSLFFYVORTVFTG-ZCYQVOJMSA-N
• XLogP: 6.08
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.97
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide (CID 135212507) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide is O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1cncc(C(F)(F)F)c1)c1cccc(F)c1.

What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide?

The InChIKey is NSLFFYVORTVFTG-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H23ClF6N4O3/c30-22-7-2-1-6-21(22)25(26(42)38-18-12-28(32,33)13-18)40(19-5-3-4-17(31)11-19)27(43)23-8-9-24(41)39(23)20-10-16(14-37-15-20)29(34,35)36/h1-7,10-11,14-15,18,23,25H,8-9,12-13H2,(H,38,42)/t23-,25-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 624.97 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135212507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).