1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C21H22F7N5O2S — CID 171800641

IUPAC1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3(C(F)F)CC3)nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C21H22F7N5O2S/c1-18(8-20(24,25)9-18)10-33-14(16(34)31-11-3-6-30-12(7-11)36(2,29)35)13(21(26,27)28)15(32-33)19(4-5-19)17(22)23/h3,6-7,17,29H,4-5,8-10H2,1-2H3,(H,30,31,34)
InChIKeyJMPIRDIMDVWMFR-UHFFFAOYSA-N
MW541.49 g/mol
LogP5.32
Rot. Bonds7

About 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800641) has the molecular formula C21H22F7N5O2S and a molecular weight of 541.49 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171800641
Molecular FormulaC21H22F7N5O2S
Molecular Weight541.49 g/mol
Exact Mass541.14
IUPAC Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3(C(F)F)CC3)nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C21H22F7N5O2S/c1-18(8-20(24,25)9-18)10-33-14(16(34)31-11-3-6-30-12(7-11)36(2,29)35)13(21(26,27)28)15(32-33)19(4-5-19)17(22)23/h3,6-7,17,29H,4-5,8-10H2,1-2H3,(H,30,31,34)
InChIKeyJMPIRDIMDVWMFR-UHFFFAOYSA-N
XLogP5.32
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Related Compounds

2-methyl-5-(trifluoromethyl)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylpyridin-2-yl]methyl]pyrazole-3-carboxamide
CID 90100561
5-(1,1-difluoroethyl)-2-methyl-N-[[5-[3-(trifluoromethyl)phenyl]sulfonylpyridin-2-yl]methyl]pyrazole-3-carboxamide
CID 90128255
5-[2-[4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
CID 147211854
5-cyclopropyl-4-ethylsulfanyl-1-methyl-N-[5-(methylamino)-2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carboxamide
CID 166141292
4-[[1-[(3,3-Difluorocyclobutyl)methyl]-4-methyl-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528371
3-cyclopropyl-4-(difluoromethyl)-N-(2-methylsulfonyl-4-pyridinyl)-1-(oxan-4-ylmethyl)pyrazole-5-carboxamide
CID 166528372
3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethyl)-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
CID 166528373
N-(2-aminosulfanyl-4-pyridinyl)-3-cyclopropyl-1-[(3,3-difluorocyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528394
1-[(3,3-difluorocyclobutyl)methyl]-4-methyl-N-(2-methylsulfonyl-4-pyridinyl)-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxamide
CID 166528396
1-[(3,3-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-N-(2-methylsulfonyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 166528398
1-[(1R)-1-(3,3-difluorocyclobutyl)ethyl]-3-(1,1-difluoroethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
CID 166528400
1-[(4,4-difluorocyclohexyl)methyl]-3-(difluoromethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
CID 166528406

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800641) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3(C(F)F)CC3)nn2CC2(C)CC(F)(F)C2)ccn1.
What is the InChIKey of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JMPIRDIMDVWMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F7N5O2S/c1-18(8-20(24,25)9-18)10-33-14(16(34)31-11-3-6-30-12(7-11)36(2,29)35)13(21(26,27)28)15(32-33)19(4-5-19)17(22)23/h3,6-7,17,29H,4-5,8-10H2,1-2H3,(H,30,31,34).
What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 541.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).