2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide

C17H10ClF3N4O3S — CID 59673510

IUPAC2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cnc(-c2ncccc2Cl)nc1
InChIInChI=1S/C17H10ClF3N4O3S/c18-13-2-1-7-22-14(13)15-23-8-10(9-24-15)16(26)25-11-3-5-12(6-4-11)29(27,28)17(19,20)21/h1-9H,(H,25,26)
InChIKeyIZZPUAPBVPOYRT-UHFFFAOYSA-N
MW442.81 g/mol
LogP3.74
Rot. Bonds4

About 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide

2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 59673510) has the molecular formula C17H10ClF3N4O3S and a molecular weight of 442.81 g/mol. Its IUPAC name is 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide
PubChem CID59673510
Molecular FormulaC17H10ClF3N4O3S
Molecular Weight442.81 g/mol
Exact Mass442.01
IUPAC Name2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cnc(-c2ncccc2Cl)nc1
InChIInChI=1S/C17H10ClF3N4O3S/c18-13-2-1-7-22-14(13)15-23-8-10(9-24-15)16(26)25-11-3-5-12(6-4-11)29(27,28)17(19,20)21/h1-9H,(H,25,26)
InChIKeyIZZPUAPBVPOYRT-UHFFFAOYSA-N
XLogP3.74
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-Chloropyridin-2-yl)-N-(4-(trifluoromethylsulfonyl)-phenyl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 11247815
5,6-dichloro-N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}pyridine-3-carboxamide
CID 2082391
4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57333985
4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57333986
4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57336212
5,6-dichloro-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}pyridine-3-carboxamide
CID 2365415
2-(3-chloroanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 359492
N-(2-chloro-3-pyridinyl)-3-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanamide
CID 11839079
6-(3-Chloropyridin-2-yl)-5,6,7,8-tetrahydro-N-(4-(trifluoromethylsulfonyl) phenyl)pyrido[4,3-d]pyrimidin-4-amine
CID 59346503
US9963434, Table 12.65
CID 117977633
US9963434, Table 12.21
CID 117977657
US9963434, Table 12.45
CID 117977675

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide (CID 59673510) is 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cnc(-c2ncccc2Cl)nc1.
What is the InChIKey of 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is IZZPUAPBVPOYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N4O3S/c18-13-2-1-7-22-14(13)15-23-8-10(9-24-15)16(26)25-11-3-5-12(6-4-11)29(27,28)17(19,20)21/h1-9H,(H,25,26).
What are the key properties of 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide?
2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 442.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59673510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).