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

C28H22ClF3N6O4 — CID 78140412

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide (PubChem CID 78140412) has the molecular formula C28H22ClF3N6O4 and a molecular weight of 598.97 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide
• PubChem CID: 78140412
• Molecular Formula: C28H22ClF3N6O4
• Molecular Weight: 598.97 g/mol
• Exact Mass: 598.13
• IUPAC Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)OCCC2C(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C28H22ClF3N6O4/c29-21-4-2-1-3-20(21)24(25(39)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)26(40)22-6-8-42-27(41)38(22)23-9-16(13-33)5-7-35-23/h1-5,7,9-10,14-15,18,22,24H,6,8,11-12H2,(H,36,39)
• InChIKey: OZPXDAJSVCYNNF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 128.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.97
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide (CID 78140412) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide.

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

The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide is N#Cc1ccnc(N2C(=O)OCCC2C(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

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

The InChIKey is OZPXDAJSVCYNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N6O4/c29-21-4-2-1-3-20(21)24(25(39)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)26(40)22-6-8-42-27(41)38(22)23-9-16(13-33)5-7-35-23/h1-5,7,9-10,14-15,18,22,24H,6,8,11-12H2,(H,36,39).

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide has a molecular weight of 598.97 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-2-oxo-1,3-oxazinane-4-carboxamide is sourced from PubChem (CID 78140412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).