2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C20H22F6N6O3S — CID 146525688

IUPAC2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1(C)CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCN1CC(F)(F)F
InChIInChI=1S/C20H22F6N6O3S/c1-18(2)10-31(5-6-32(18)11-19(21,22)23)16-14(7-12(9-29-16)20(24,25)26)17(33)30-13-3-4-28-15(8-13)36(27,34)35/h3-4,7-9H,5-6,10-11H2,1-2H3,(H2,27,34,35)(H,28,30,33)
InChIKeyZMPVWBQDYZCSPO-UHFFFAOYSA-N
MW540.49 g/mol
LogP2.86
Rot. Bonds5

About 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525688) has the molecular formula C20H22F6N6O3S and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525688
Molecular FormulaC20H22F6N6O3S
Molecular Weight540.49 g/mol
Exact Mass540.14
IUPAC Name2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1(C)CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCN1CC(F)(F)F
InChIInChI=1S/C20H22F6N6O3S/c1-18(2)10-31(5-6-32(18)11-19(21,22)23)16-14(7-12(9-29-16)20(24,25)26)17(33)30-13-3-4-28-15(8-13)36(27,34)35/h3-4,7-9H,5-6,10-11H2,1-2H3,(H2,27,34,35)(H,28,30,33)
InChIKeyZMPVWBQDYZCSPO-UHFFFAOYSA-N
XLogP2.86
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525835
2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525892
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525929
6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146526013
6-[(5-Fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 155546008
2-amino-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyridine-3-carboxamide
CID 10275824
N-(2-aminophenyl)-6-(3,3-dimethyl-4-(phenylsulfonyl)piperazin-1-yl)nicotinamide
CID 16662808
N-[4-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56953864
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56953865
5-[2-[[4-(4-methylsulfonylpiperazin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 57404485
5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525741
2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525761

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525688) is 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CC1(C)CN(c2ncc(C(F)(F)F)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCN1CC(F)(F)F.
What is the InChIKey of 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ZMPVWBQDYZCSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N6O3S/c1-18(2)10-31(5-6-32(18)11-19(21,22)23)16-14(7-12(9-29-16)20(24,25)26)17(33)30-13-3-4-28-15(8-13)36(27,34)35/h3-4,7-9H,5-6,10-11H2,1-2H3,(H2,27,34,35)(H,28,30,33).
What are the key properties of 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 540.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).