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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(O)CCC2C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=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)
InChIKeyRUVIZNZJJUMRTH-UHFFFAOYSA-N
MW584.99 g/mol
LogP4.12
Rot. Bonds7

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 NameN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide
PubChem CID123329999
Molecular FormulaC28H24ClF3N6O3
Molecular Weight584.99 g/mol
Exact Mass584.16
IUPAC NameN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(O)CCC2C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=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)
InChIKeyRUVIZNZJJUMRTH-UHFFFAOYSA-N
XLogP4.12
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.99
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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).

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