4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide

C32H29ClF3N5O5 — CID 140612713

About 4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide

4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide (PubChem CID 140612713) has the molecular formula C32H29ClF3N5O5 and a molecular weight of 656.06 g/mol. Its IUPAC name is 4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide
• PubChem CID: 140612713
• Molecular Formula: C32H29ClF3N5O5
• Molecular Weight: 656.06 g/mol
• Exact Mass: 655.18
• IUPAC Name: 4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide
• SMILES: CC(C)(O)c1cc(F)cc(NC(=O)C2([C@@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCOC(=O)N2c2cc(C#N)ccn2)c1
• InChI: InChI=1S/C32H29ClF3N5O5/c1-30(2,45)19-12-20(34)14-21(13-19)40-28(43)32(8-10-46-29(44)41(32)25-11-18(17-37)7-9-38-25)26(23-5-3-4-6-24(23)33)27(42)39-22-15-31(35,36)16-22/h3-7,9,11-14,22,26,45H,8,10,15-16H2,1-2H3,(H,39,42)(H,40,43)/t26-,32?/m1/s1
• InChIKey: XMRWWOMPRRJWLE-PSPFREQMSA-N
• XLogP: 5.40
• TPSA: 144.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide (CID 140612713) is 4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide.

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

The canonical SMILES for 4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide is CC(C)(O)c1cc(F)cc(NC(=O)C2([C@@H](C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)CCOC(=O)N2c2cc(C#N)ccn2)c1.

What is the InChIKey of 4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide?

The InChIKey is XMRWWOMPRRJWLE-PSPFREQMSA-N. The full InChI is InChI=1S/C32H29ClF3N5O5/c1-30(2,45)19-12-20(34)14-21(13-19)40-28(43)32(8-10-46-29(44)41(32)25-11-18(17-37)7-9-38-25)26(23-5-3-4-6-24(23)33)27(42)39-22-15-31(35,36)16-22/h3-7,9,11-14,22,26,45H,8,10,15-16H2,1-2H3,(H,39,42)(H,40,43)/t26-,32?/m1/s1.

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

4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide has a molecular weight of 656.06 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-2-oxo-1,3-oxazinane-4-carboxamide is sourced from PubChem (CID 140612713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).