2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C17H14Cl2F4N4O2S — CID 123820798

IUPAC2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1cnc(Cl)nc1N1CCC(S(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H14Cl2F4N4O2S/c18-12-5-9(20)1-2-13(12)30(29)10-3-4-27(7-10)14-11(6-24-16(19)26-14)15(28)25-8-17(21,22)23/h1-2,5-6,10H,3-4,7-8H2,(H,25,28)
InChIKeyUTXRDIJVQPZGDU-UHFFFAOYSA-N
MW485.29 g/mol
LogP3.60
Rot. Bonds5

About 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 123820798) has the molecular formula C17H14Cl2F4N4O2S and a molecular weight of 485.29 g/mol. Its IUPAC name is 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID123820798
Molecular FormulaC17H14Cl2F4N4O2S
Molecular Weight485.29 g/mol
Exact Mass484.02
IUPAC Name2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1cnc(Cl)nc1N1CCC(S(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H14Cl2F4N4O2S/c18-12-5-9(20)1-2-13(12)30(29)10-3-4-27(7-10)14-11(6-24-16(19)26-14)15(28)25-8-17(21,22)23/h1-2,5-6,10H,3-4,7-8H2,(H,25,28)
InChIKeyUTXRDIJVQPZGDU-UHFFFAOYSA-N
XLogP3.60
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-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 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 123820798) is 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is O=C(NCC(F)(F)F)c1cnc(Cl)nc1N1CCC(S(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is UTXRDIJVQPZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F4N4O2S/c18-12-5-9(20)1-2-13(12)30(29)10-3-4-27(7-10)14-11(6-24-16(19)26-14)15(28)25-8-17(21,22)23/h1-2,5-6,10H,3-4,7-8H2,(H,25,28).
What are the key properties of 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 485.29 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(2-chloro-4-fluorophenyl)sulfinylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 123820798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).