N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide

C28H23F4N5O4S — CID 57390182

IUPACN-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide
SMILESC[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CCS(C)(=O)=O)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H23F4N5O4S/c1-17(26-35-25-21(4-3-11-34-25)27(39)37(26)20-8-5-18(16-33)6-9-20)36(12-13-42(2,40)41)24(38)15-19-7-10-23(29)22(14-19)28(30,31)32/h3-11,14,17H,12-13,15H2,1-2H3/t17-/m1/s1
InChIKeyCYELGPJPKZLLJE-QGZVFWFLSA-N
MW601.58 g/mol
LogP3.99
Rot. Bonds8

About N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide

N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide (PubChem CID 57390182) has the molecular formula C28H23F4N5O4S and a molecular weight of 601.58 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide
PubChem CID57390182
Molecular FormulaC28H23F4N5O4S
Molecular Weight601.58 g/mol
Exact Mass601.14
IUPAC NameN-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide
SMILESC[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CCS(C)(=O)=O)C(=O)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H23F4N5O4S/c1-17(26-35-25-21(4-3-11-34-25)27(39)37(26)20-8-5-18(16-33)6-9-20)36(12-13-42(2,40)41)24(38)15-19-7-10-23(29)22(14-19)28(30,31)32/h3-11,14,17H,12-13,15H2,1-2H3/t17-/m1/s1
InChIKeyCYELGPJPKZLLJE-QGZVFWFLSA-N
XLogP3.99
TPSA126.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide 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-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide (CID 57390182) is N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide is C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1)N(CCS(C)(=O)=O)C(=O)Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide?
The InChIKey is CYELGPJPKZLLJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H23F4N5O4S/c1-17(26-35-25-21(4-3-11-34-25)27(39)37(26)20-8-5-18(16-33)6-9-20)36(12-13-42(2,40)41)24(38)15-19-7-10-23(29)22(14-19)28(30,31)32/h3-11,14,17H,12-13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide?
N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide has a molecular weight of 601.58 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-cyanophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(2-methylsulfonylethyl)acetamide is sourced from PubChem (CID 57390182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).