3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C22H26F3N5O2S — CID 171800484

IUPAC3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCC23CCC3)ccn1
InChIInChI=1S/C22H26F3N5O2S/c1-33(26,32)16-11-15(6-10-27-16)28-20(31)19-17(22(23,24)25)18(13-3-4-13)29-30(19)12-14-5-9-21(14)7-2-8-21/h6,10-11,13-14,26H,2-5,7-9,12H2,1H3,(H,27,28,31)
InChIKeyALJBTQYDAAMNSZ-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.04
Rot. Bonds6

About 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800484) has the molecular formula C22H26F3N5O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171800484
Molecular FormulaC22H26F3N5O2S
Molecular Weight481.54 g/mol
Exact Mass481.18
IUPAC Name3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCC23CCC3)ccn1
InChIInChI=1S/C22H26F3N5O2S/c1-33(26,32)16-11-15(6-10-27-16)28-20(31)19-17(22(23,24)25)18(13-3-4-13)29-30(19)12-14-5-9-21(14)7-2-8-21/h6,10-11,13-14,26H,2-5,7-9,12H2,1H3,(H,27,28,31)
InChIKeyALJBTQYDAAMNSZ-UHFFFAOYSA-N
XLogP5.04
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800625
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-3-spiro[2.2]pentan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800791
3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167334433
4-[[3-cyclopropyl-1-[(2,2-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxylic acid
CID 167334374
1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800789
1-(1-bicyclo[2.1.0]pentanylmethyl)-3-cyclopropyl-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171772175
3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800549
3-(1,1-difluoroethyl)-4-methyl-1-(spiro[2.3]hexan-6-ylmethyl)-N-(2-sulfamoyl-4-pyridinyl)pyrazole-5-carboxamide
CID 171772180
1-[(4,4-difluorocyclohexyl)methyl]-3-methyl-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 167239583
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800604
4-[[3-cyclopropyl-1-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528561
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800641

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800484) is 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCC23CCC3)ccn1.
What is the InChIKey of 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ALJBTQYDAAMNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2S/c1-33(26,32)16-11-15(6-10-27-16)28-20(31)19-17(22(23,24)25)18(13-3-4-13)29-30(19)12-14-5-9-21(14)7-2-8-21/h6,10-11,13-14,26H,2-5,7-9,12H2,1H3,(H,27,28,31).
What are the key properties of 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-1-(spiro[3.3]heptan-3-ylmethyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).