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

C27H23ClF3N5O4 — CID 86690600

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

(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide (PubChem CID 86690600) has the molecular formula C27H23ClF3N5O4 and a molecular weight of 573.96 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide
• PubChem CID: 86690600
• Molecular Formula: C27H23ClF3N5O4
• Molecular Weight: 573.96 g/mol
• Exact Mass: 573.14
• IUPAC Name: (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide
• SMILES: O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1COCC(=O)N1c1ncccn1)c1cccc(F)c1
• InChI: InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,23-/m0/s1
• InChIKey: WHTZBGLMWBVRDT-GMAHTHKFSA-N
• XLogP: 3.69
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.96
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide (CID 86690600) is (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide is O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1COCC(=O)N1c1ncccn1)c1cccc(F)c1.

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

The InChIKey is WHTZBGLMWBVRDT-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,23-/m0/s1.

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

(3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide has a molecular weight of 573.96 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-4-pyrimidin-2-ylmorpholine-3-carboxamide is sourced from PubChem (CID 86690600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).