1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C20H22F6N4OS — CID 171800820

IUPAC1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCSc1cc(NC(=O)c2c(C(F)(F)F)c(C(C)(C)F)nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C20H22F6N4OS/c1-17(2,21)15-13(20(24,25)26)14(16(31)28-11-5-6-27-12(7-11)32-4)30(29-15)10-18(3)8-19(22,23)9-18/h5-7H,8-10H2,1-4H3,(H,27,28,31)
InChIKeyMTJBFZQUJAXENC-UHFFFAOYSA-N
MW480.48 g/mol
LogP5.91
Rot. Bonds6

About 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800820) has the molecular formula C20H22F6N4OS and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171800820
Molecular FormulaC20H22F6N4OS
Molecular Weight480.48 g/mol
Exact Mass480.14
IUPAC Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCSc1cc(NC(=O)c2c(C(F)(F)F)c(C(C)(C)F)nn2CC2(C)CC(F)(F)C2)ccn1
InChIInChI=1S/C20H22F6N4OS/c1-17(2,21)15-13(20(24,25)26)14(16(31)28-11-5-6-27-12(7-11)32-4)30(29-15)10-18(3)8-19(22,23)9-18/h5-7H,8-10H2,1-4H3,(H,27,28,31)
InChIKeyMTJBFZQUJAXENC-UHFFFAOYSA-N
XLogP5.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-methoxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 174241428
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(2-dimethylphosphoryl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171772329
4-[[3-(1,1-difluoroethyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-methylpyrazole-5-carbonyl]amino]pyridine-2-carboxamide
CID 166528452
3-(2,3-difluorocyclopropyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800549
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
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 174241390
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800833
3-(3,3-difluorocyclopentyl)-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 174241382
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-[1-(difluoromethyl)cyclopropyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800641
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclopentyl)methyl]-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800625
3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800604
N-[3-(N-acetyl-S-methylsulfonimidoyl)phenyl]-3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800504

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800820) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is CSc1cc(NC(=O)c2c(C(F)(F)F)c(C(C)(C)F)nn2CC2(C)CC(F)(F)C2)ccn1.
What is the InChIKey of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MTJBFZQUJAXENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N4OS/c1-17(2,21)15-13(20(24,25)26)14(16(31)28-11-5-6-27-12(7-11)32-4)30(29-15)10-18(3)8-19(22,23)9-18/h5-7H,8-10H2,1-4H3,(H,27,28,31).
What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 480.48 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).