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

C30H30ClF3N4O3 — CID 159271551

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane (PubChem CID 159271551) has the molecular formula C30H30ClF3N4O3 and a molecular weight of 587.04 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane
• PubChem CID: 159271551
• Molecular Formula: C30H30ClF3N4O3
• Molecular Weight: 587.04 g/mol
• Exact Mass: 586.20
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane
• SMILES: C.Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C29H26ClF3N4O3.CH4/c1-17-11-12-34-24(13-17)37-23(9-10-25(37)38)28(40)36(20-6-4-5-18(31)14-20)26(21-7-2-3-8-22(21)30)27(39)35-19-15-29(32,33)16-19;/h2-8,11-14,19,23,26H,9-10,15-16H2,1H3,(H,35,39);1H4/t23-,26-;/m0./s1
• InChIKey: KXTVQBXETXUZCX-MHUAFMOUSA-N
• XLogP: 6.00
• 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	587.04
LogP ≤ 5	6.00
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)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane?

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane (CID 159271551) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane.

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

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane is C.Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

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

The InChIKey is KXTVQBXETXUZCX-MHUAFMOUSA-N. The full InChI is InChI=1S/C29H26ClF3N4O3.CH4/c1-17-11-12-34-24(13-17)37-23(9-10-25(37)38)28(40)36(20-6-4-5-18(31)14-20)26(21-7-2-3-8-22(21)30)27(39)35-19-15-29(32,33)16-19;/h2-8,11-14,19,23,26H,9-10,15-16H2,1H3,(H,35,39);1H4/t23-,26-;/m0./s1.

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane has a molecular weight of 587.04 g/mol, XLogP of 6.00, 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)-1-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 159271551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).