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

C17H14Cl2F4N4O3S — CID 87724612

IUPAC2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1cnc(Cl)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H14Cl2F4N4O3S/c18-12-5-9(20)1-2-13(12)31(29,30)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)/t10-/m0/s1
InChIKeyUJHXSYMDNXTCQO-JTQLQIEISA-N
MW501.29 g/mol
LogP3.27
Rot. Bonds5

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

2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 87724612) has the molecular formula C17H14Cl2F4N4O3S and a molecular weight of 501.29 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID87724612
Molecular FormulaC17H14Cl2F4N4O3S
Molecular Weight501.29 g/mol
Exact Mass500.01
IUPAC Name2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1cnc(Cl)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H14Cl2F4N4O3S/c18-12-5-9(20)1-2-13(12)31(29,30)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)/t10-/m0/s1
InChIKeyUJHXSYMDNXTCQO-JTQLQIEISA-N
XLogP3.27
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 87724612) is 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is O=C(NCC(F)(F)F)c1cnc(Cl)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is UJHXSYMDNXTCQO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl2F4N4O3S/c18-12-5-9(20)1-2-13(12)31(29,30)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)/t10-/m0/s1.
What are the key properties of 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 501.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 87724612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).