(2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide

C34H26ClF3N6O4 — CID 163811664

About (2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 163811664) has the molecular formula C34H26ClF3N6O4 and a molecular weight of 675.07 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide
• PubChem CID: 163811664
• Molecular Formula: C34H26ClF3N6O4
• Molecular Weight: 675.07 g/mol
• Exact Mass: 674.17
• IUPAC Name: (2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)[C@H](Oc3ccccc3)C[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
• InChI: InChI=1S/C34H26ClF3N6O4/c35-26-12-5-4-11-25(26)29(30(45)41-22-17-34(37,38)18-22)43(23-8-6-7-20(36)15-23)31(46)27-16-28(48-24-9-2-1-3-10-24)32(47)44(27)33-40-14-13-21(19-39)42-33/h1-15,22,27-29H,16-18H2,(H,41,45)/t27-,28+,29-/m0/s1
• InChIKey: NNUNJKJNBQGYAW-NHKHRBQYSA-N
• XLogP: 5.38
• TPSA: 128.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.07
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide (CID 163811664) is (2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)[C@H](Oc3ccccc3)C[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1.

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

The InChIKey is NNUNJKJNBQGYAW-NHKHRBQYSA-N. The full InChI is InChI=1S/C34H26ClF3N6O4/c35-26-12-5-4-11-25(26)29(30(45)41-22-17-34(37,38)18-22)43(23-8-6-7-20(36)15-23)31(46)27-16-28(48-24-9-2-1-3-10-24)32(47)44(27)33-40-14-13-21(19-39)42-33/h1-15,22,27-29H,16-18H2,(H,41,45)/t27-,28+,29-/m0/s1.

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

(2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 675.07 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxo-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163811664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).