N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide

C25H17F6N5O3S — CID 25097720

IUPACN-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C25H17F6N5O3S/c1-2-22(37)36-40(38,39)17-5-3-4-14(10-17)18-11-15(8-9-32-18)23-34-19(12-21(35-23)25(29,30)31)16-6-7-20(33-13-16)24(26,27)28/h3-13H,2H2,1H3,(H,36,37)
InChIKeyBVZGOMMMPZNZIC-UHFFFAOYSA-N
MW581.50 g/mol
LogP5.52
Rot. Bonds6

About N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide

N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide (PubChem CID 25097720) has the molecular formula C25H17F6N5O3S and a molecular weight of 581.50 g/mol. Its IUPAC name is N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide
PubChem CID25097720
Molecular FormulaC25H17F6N5O3S
Molecular Weight581.50 g/mol
Exact Mass581.10
IUPAC NameN-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C25H17F6N5O3S/c1-2-22(37)36-40(38,39)17-5-3-4-14(10-17)18-11-15(8-9-32-18)23-34-19(12-21(35-23)25(29,30)31)16-6-7-20(33-13-16)24(26,27)28/h3-13H,2H2,1H3,(H,36,37)
InChIKeyBVZGOMMMPZNZIC-UHFFFAOYSA-N
XLogP5.52
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Gdc-0334
CID 122490062
1-[4-[4-[2-[3-(Diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71456728
1-Methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71449587
1-Methyl-3-[4-[4-[2-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71458573
2-methyl-N-[4-({4-[(E)-2-phenylethenyl]pyrimidin-2-yl}sulfamoyl)phenyl]propanamide
CID 5929378
3-{(S)-3-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-[3-(2-methyl-pyrimidin-4-yl)-benzenesulfonylamino]-3-oxo-propyl}-benzamidine
CID 44569300
4-[[[6-(6-Fluoro-3-pyridyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 49773659
4-(2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)-N,N-dimethylbenzenesulfonamide
CID 52941151
2-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)pyridine-3-sulfonamide
CID 52942506
N,N-dimethyl-4-(2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)benzenesulfonamide
CID 52944788
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide (CID 25097720) is N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)c1.
What is the InChIKey of N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
The InChIKey is BVZGOMMMPZNZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O3S/c1-2-22(37)36-40(38,39)17-5-3-4-14(10-17)18-11-15(8-9-32-18)23-34-19(12-21(35-23)25(29,30)31)16-6-7-20(33-13-16)24(26,27)28/h3-13H,2H2,1H3,(H,36,37).
What are the key properties of N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide?
N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide has a molecular weight of 581.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 25097720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).