1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C18H18F7N5O2S — CID 171800789

About 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800789) has the molecular formula C18H18F7N5O2S and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 171800789
• Molecular Formula: C18H18F7N5O2S
• Molecular Weight: 501.43 g/mol
• Exact Mass: 501.11
• IUPAC Name: 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-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(C(C)(F)F)nn2CC2CC(F)(F)C2)ccn1
• InChI: InChI=1S/C18H18F7N5O2S/c1-16(19,20)14-12(18(23,24)25)13(30(29-14)8-9-6-17(21,22)7-9)15(31)28-10-3-4-27-11(5-10)33(2,26)32/h3-5,9,26H,6-8H2,1-2H3,(H,27,28,31)
• InChIKey: UWSLFFHROLQDKJ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.43
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800789) is 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-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(C(C)(F)F)nn2CC2CC(F)(F)C2)ccn1.

What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is UWSLFFHROLQDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F7N5O2S/c1-16(19,20)14-12(18(23,24)25)13(30(29-14)8-9-6-17(21,22)7-9)15(31)28-10-3-4-27-11(5-10)33(2,26)32/h3-5,9,26H,6-8H2,1-2H3,(H,27,28,31).

What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 501.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).