N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide

C30H22F9N3O3S — CID 144882112

About N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide

N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide (PubChem CID 144882112) has the molecular formula C30H22F9N3O3S and a molecular weight of 675.57 g/mol. Its IUPAC name is N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 144882112
• Molecular Formula: C30H22F9N3O3S
• Molecular Weight: 675.57 g/mol
• Exact Mass: 675.12
• IUPAC Name: N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide
• SMILES: O=C(NC1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1)c1cn[nH]c1
• InChI: InChI=1S/C30H22F9N3O3S/c31-20-8-10-22(11-9-20)46(44)27(12-21(13-27)42-26(43)17-14-40-41-15-17)18-4-6-19(7-5-18)28(29(34,35)36,30(37,38)39)45-16-23-24(32)2-1-3-25(23)33/h1-11,14-15,21H,12-13,16H2,(H,40,41)(H,42,43)
• InChIKey: SSXQAOVNKBIVQU-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.57
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide (CID 144882112) is N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide is O=C(NC1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1)c1cn[nH]c1.

What is the InChIKey of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide?

The InChIKey is SSXQAOVNKBIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F9N3O3S/c31-20-8-10-22(11-9-20)46(44)27(12-21(13-27)42-26(43)17-14-40-41-15-17)18-4-6-19(7-5-18)28(29(34,35)36,30(37,38)39)45-16-23-24(32)2-1-3-25(23)33/h1-11,14-15,21H,12-13,16H2,(H,40,41)(H,42,43).

What are the key properties of N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide?

N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide has a molecular weight of 675.57 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 144882112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).