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

C29H22ClF4N5O4 — CID 71656585

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

(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide (PubChem CID 71656585) has the molecular formula C29H22ClF4N5O4 and a molecular weight of 615.97 g/mol. Its IUPAC name is (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide
• PubChem CID: 71656585
• Molecular Formula: C29H22ClF4N5O4
• Molecular Weight: 615.97 g/mol
• Exact Mass: 615.13
• IUPAC Name: (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)OCC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C29H22ClF4N5O4/c30-22-4-2-1-3-21(22)25(26(40)37-19-13-29(33,34)14-19)38(20-11-17(31)10-18(32)12-20)27(41)23-6-8-43-28(42)39(23)24-9-16(15-35)5-7-36-24/h1-5,7,9-12,19,23,25H,6,8,13-14H2,(H,37,40)/t23-,25-/m0/s1
• InChIKey: IVQTUCSKJSKDRA-ZCYQVOJMSA-N
• XLogP: 5.29
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide (CID 71656585) is (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide.

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

The canonical SMILES for (4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide is N#Cc1ccnc(N2C(=O)OCC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[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]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?

The InChIKey is IVQTUCSKJSKDRA-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H22ClF4N5O4/c30-22-4-2-1-3-21(22)25(26(40)37-19-13-29(33,34)14-19)38(20-11-17(31)10-18(32)12-20)27(41)23-6-8-43-28(42)39(23)24-9-16(15-35)5-7-36-24/h1-5,7,9-12,19,23,25H,6,8,13-14H2,(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]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide?

(4S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide has a molecular weight of 615.97 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-2-oxo-1,3-oxazinane-4-carboxamide is sourced from PubChem (CID 71656585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).