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

C28H21ClF4N6O3 — CID 123974212

IUPACN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C28H21ClF4N6O3/c29-21-4-2-1-3-20(21)24(25(41)36-18-12-28(32,33)13-18)38(19-10-15(30)9-16(31)11-19)26(42)22-5-6-23(40)39(22)27-35-8-7-17(14-34)37-27/h1-4,7-11,18,22,24H,5-6,12-13H2,(H,36,41)
InChIKeyBHXJMLXDEUJSGK-UHFFFAOYSA-N
MW600.96 g/mol
LogP4.46
Rot. Bonds7

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123974212) has the molecular formula C28H21ClF4N6O3 and a molecular weight of 600.96 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID123974212
Molecular FormulaC28H21ClF4N6O3
Molecular Weight600.96 g/mol
Exact Mass600.13
IUPAC NameN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C28H21ClF4N6O3/c29-21-4-2-1-3-20(21)24(25(41)36-18-12-28(32,33)13-18)38(19-10-15(30)9-16(31)11-19)26(42)22-5-6-23(40)39(22)27-35-8-7-17(14-34)37-27/h1-4,7-11,18,22,24H,5-6,12-13H2,(H,36,41)
InChIKeyBHXJMLXDEUJSGK-UHFFFAOYSA-N
XLogP4.46
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-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-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 123974212) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-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-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cc(F)cc(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-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BHXJMLXDEUJSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF4N6O3/c29-21-4-2-1-3-20(21)24(25(41)36-18-12-28(32,33)13-18)38(19-10-15(30)9-16(31)11-19)26(42)22-5-6-23(40)39(22)27-35-8-7-17(14-34)37-27/h1-4,7-11,18,22,24H,5-6,12-13H2,(H,36,41).
What are the key properties of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide?
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 600.96 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123974212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).