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

C29H25ClF2N6O5S — CID 78140826

IUPACN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(N(C(=O)C2CCC(=O)N2c2nccc(C#N)n2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C29H25ClF2N6O5S/c1-44(42,43)20-6-4-5-19(13-20)37(27(41)23-9-10-24(39)38(23)28-34-12-11-17(16-33)36-28)25(21-7-2-3-8-22(21)30)26(40)35-18-14-29(31,32)15-18/h2-8,11-13,18,23,25H,9-10,14-15H2,1H3,(H,35,40)
InChIKeyBHVLUTCWSVLIGI-UHFFFAOYSA-N
MW643.07 g/mol
LogP3.59
Rot. Bonds8

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 78140826) has the molecular formula C29H25ClF2N6O5S and a molecular weight of 643.07 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-methylsulfonylphenyl)-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-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID78140826
Molecular FormulaC29H25ClF2N6O5S
Molecular Weight643.07 g/mol
Exact Mass642.13
IUPAC NameN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(N(C(=O)C2CCC(=O)N2c2nccc(C#N)n2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C29H25ClF2N6O5S/c1-44(42,43)20-6-4-5-19(13-20)37(27(41)23-9-10-24(39)38(23)28-34-12-11-17(16-33)36-28)25(21-7-2-3-8-22(21)30)26(40)35-18-14-29(31,32)15-18/h2-8,11-13,18,23,25H,9-10,14-15H2,1H3,(H,35,40)
InChIKeyBHVLUTCWSVLIGI-UHFFFAOYSA-N
XLogP3.59
TPSA153.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.07
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylsulfonylphenyl)-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-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide (CID 78140826) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-methylsulfonylphenyl)-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-methylsulfonylphenyl)-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-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide is CS(=O)(=O)c1cccc(N(C(=O)C2CCC(=O)N2c2nccc(C#N)n2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is BHVLUTCWSVLIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N6O5S/c1-44(42,43)20-6-4-5-19(13-20)37(27(41)23-9-10-24(39)38(23)28-34-12-11-17(16-33)36-28)25(21-7-2-3-8-22(21)30)26(40)35-18-14-29(31,32)15-18/h2-8,11-13,18,23,25H,9-10,14-15H2,1H3,(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-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide?
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 643.07 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 78140826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).