1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C21H21F7N4O2S — CID 171800805

IUPAC1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1ccc(F)c(NC(=O)c2c(C(F)(F)F)c(C3(F)CC3)nn2CC2(C)CC(F)(F)C2)c1
InChIInChI=1S/C21H21F7N4O2S/c1-18(8-20(24,25)9-18)10-32-15(14(21(26,27)28)16(31-32)19(23)5-6-19)17(33)30-13-7-11(35(2,29)34)3-4-12(13)22/h3-4,7,29H,5-6,8-10H2,1-2H3,(H,30,33)
InChIKeyQOXUKWSIWCISLW-UHFFFAOYSA-N
MW526.48 g/mol
LogP5.72
Rot. Bonds6

About 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800805) has the molecular formula C21H21F7N4O2S and a molecular weight of 526.48 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171800805
Molecular FormulaC21H21F7N4O2S
Molecular Weight526.48 g/mol
Exact Mass526.13
IUPAC Name1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]N=S(C)(=O)c1ccc(F)c(NC(=O)c2c(C(F)(F)F)c(C3(F)CC3)nn2CC2(C)CC(F)(F)C2)c1
InChIInChI=1S/C21H21F7N4O2S/c1-18(8-20(24,25)9-18)10-32-15(14(21(26,27)28)16(31-32)19(23)5-6-19)17(33)30-13-7-11(35(2,29)34)3-4-12(13)22/h3-4,7,29H,5-6,8-10H2,1-2H3,(H,30,33)
InChIKeyQOXUKWSIWCISLW-UHFFFAOYSA-N
XLogP5.72
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800805) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1ccc(F)c(NC(=O)c2c(C(F)(F)F)c(C3(F)CC3)nn2CC2(C)CC(F)(F)C2)c1.
What is the InChIKey of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QOXUKWSIWCISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F7N4O2S/c1-18(8-20(24,25)9-18)10-32-15(14(21(26,27)28)16(31-32)19(23)5-6-19)17(33)30-13-7-11(35(2,29)34)3-4-12(13)22/h3-4,7,29H,5-6,8-10H2,1-2H3,(H,30,33).
What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 526.48 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 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-(1-fluorocyclopropyl)-N-[2-fluoro-5-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).