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

C28H24ClF3N6O3 — CID 123329999

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide (PubChem CID 123329999) has the molecular formula C28H24ClF3N6O3 and a molecular weight of 584.99 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 123329999
• Molecular Formula: C28H24ClF3N6O3
• Molecular Weight: 584.99 g/mol
• Exact Mass: 584.16
• IUPAC Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(O)CCC2C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
• InChI: InChI=1S/C28H24ClF3N6O3/c29-21-7-2-1-6-20(21)24(25(40)35-18-13-28(31,32)14-18)37(19-5-3-4-16(30)12-19)26(41)22-8-9-23(39)38(22)27-34-11-10-17(15-33)36-27/h1-7,10-12,18,22-24,39H,8-9,13-14H2,(H,35,40)
• InChIKey: RUVIZNZJJUMRTH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.99
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
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]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide (CID 123329999) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(O)CCC2C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1.

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

The InChIKey is RUVIZNZJJUMRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N6O3/c29-21-7-2-1-6-20(21)24(25(40)35-18-13-28(31,32)14-18)37(19-5-3-4-16(30)12-19)26(41)22-8-9-23(39)38(22)27-34-11-10-17(15-33)36-27/h1-7,10-12,18,22-24,39H,8-9,13-14H2,(H,35,40).

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide has a molecular weight of 584.99 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 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]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 123329999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).