N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide

C32H26F4N4O6S — CID 122599727

About N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide

N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide (PubChem CID 122599727) has the molecular formula C32H26F4N4O6S and a molecular weight of 670.64 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide.

Molecular Properties

• Compound Name: N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide
• PubChem CID: 122599727
• Molecular Formula: C32H26F4N4O6S
• Molecular Weight: 670.64 g/mol
• Exact Mass: 670.15
• IUPAC Name: N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide
• SMILES: Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(NC=O)c(C3CC3)n2)o1
• InChI: InChI=1S/C32H26F4N4O6S/c1-17-38-30(19-5-8-22(9-6-19)46-32(34,35)36)31(45-17)23-11-20(21-12-25(33)24(15-41)28(13-21)47(2,43)44)7-10-27(23)40-14-26(37-16-42)29(39-40)18-3-4-18/h5-14,16,18,41H,3-4,15H2,1-2H3,(H,37,42)
• InChIKey: OGMFMMNWHMXVOM-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 136.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide?

The IUPAC name of N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide (CID 122599727) is N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide.

What is the SMILES notation for N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide?

The canonical SMILES for N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide is Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(NC=O)c(C3CC3)n2)o1.

What is the InChIKey of N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide?

The InChIKey is OGMFMMNWHMXVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F4N4O6S/c1-17-38-30(19-5-8-22(9-6-19)46-32(34,35)36)31(45-17)23-11-20(21-12-25(33)24(15-41)28(13-21)47(2,43)44)7-10-27(23)40-14-26(37-16-42)29(39-40)18-3-4-18/h5-14,16,18,41H,3-4,15H2,1-2H3,(H,37,42).

What are the key properties of N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide?

N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide has a molecular weight of 670.64 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide is sourced from PubChem (CID 122599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).