(2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane

C29H27Cl2F3N4O3 — CID 158613399

About (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane

(2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane (PubChem CID 158613399) has the molecular formula C29H27Cl2F3N4O3 and a molecular weight of 607.46 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane
• PubChem CID: 158613399
• Molecular Formula: C29H27Cl2F3N4O3
• Molecular Weight: 607.46 g/mol
• Exact Mass: 606.14
• IUPAC Name: (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane
• SMILES: C.O=C(NC1CC(F)(F)C1)[C@@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1cc(Cl)ccn1)c1cccc(F)c1
• InChI: InChI=1S/C28H23Cl2F3N4O3.CH4/c29-16-10-11-34-23(12-16)37-22(8-9-24(37)38)27(40)36(19-5-3-4-17(31)13-19)25(20-6-1-2-7-21(20)30)26(39)35-18-14-28(32,33)15-18;/h1-7,10-13,18,22,25H,8-9,14-15H2,(H,35,39);1H4/t22-,25+;/m0./s1
• InChIKey: HXCMRDZOSCMRGR-RKGTXJDOSA-N
• XLogP: 6.35
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.46
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane?

The IUPAC name of (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane (CID 158613399) is (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane.

What is the SMILES notation for (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane?

The canonical SMILES for (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane is C.O=C(NC1CC(F)(F)C1)[C@@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1cc(Cl)ccn1)c1cccc(F)c1.

What is the InChIKey of (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane?

The InChIKey is HXCMRDZOSCMRGR-RKGTXJDOSA-N. The full InChI is InChI=1S/C28H23Cl2F3N4O3.CH4/c29-16-10-11-34-23(12-16)37-22(8-9-24(37)38)27(40)36(19-5-3-4-17(31)13-19)25(20-6-1-2-7-21(20)30)26(39)35-18-14-28(32,33)15-18;/h1-7,10-13,18,22,25H,8-9,14-15H2,(H,35,39);1H4/t22-,25+;/m0./s1.

What are the key properties of (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane?

(2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane has a molecular weight of 607.46 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-chloro-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 158613399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).