(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide

C29H20ClF3N6O4 — CID 71656764

About (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide

(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 71656764) has the molecular formula C29H20ClF3N6O4 and a molecular weight of 608.96 g/mol. Its IUPAC name is (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 71656764
• Molecular Formula: C29H20ClF3N6O4
• Molecular Weight: 608.96 g/mol
• Exact Mass: 608.12
• IUPAC Name: (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: N#Cc1cc(F)cc(N(C(=O)[C@@H]2COC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C29H20ClF3N6O4/c30-22-4-2-1-3-21(22)25(26(40)37-19-11-29(32,33)12-19)38(20-8-17(14-35)7-18(31)10-20)27(41)23-15-43-28(42)39(23)24-9-16(13-34)5-6-36-24/h1-10,19,23,25H,11-12,15H2,(H,37,40)/t23-,25-/m0/s1
• InChIKey: HDXKKWIPXADQOT-ZCYQVOJMSA-N
• XLogP: 4.63
• TPSA: 139.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.96
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide (CID 71656764) is (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide is N#Cc1cc(F)cc(N(C(=O)[C@@H]2COC(=O)N2c2cc(C#N)ccn2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

What is the InChIKey of (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

The InChIKey is HDXKKWIPXADQOT-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H20ClF3N6O4/c30-22-4-2-1-3-21(22)25(26(40)37-19-11-29(32,33)12-19)38(20-8-17(14-35)7-18(31)10-20)27(41)23-15-43-28(42)39(23)24-9-16(13-34)5-6-36-24/h1-10,19,23,25H,11-12,15H2,(H,37,40)/t23-,25-/m0/s1.

What are the key properties of (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide?

(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 608.96 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-cyano-5-fluorophenyl)-3-(4-cyano-2-pyridinyl)-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 71656764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).