N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide

C24H19F5N4O3S — CID 51353450

About N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 51353450) has the molecular formula C24H19F5N4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 51353450
• Molecular Formula: C24H19F5N4O3S
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.11
• IUPAC Name: N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: O=S(=O)(NCc1c(F)cc(-c2cn(-c3ccc(CCO)cc3)nc2-c2ccncc2)cc1F)C(F)(F)F
• InChI: InChI=1S/C24H19F5N4O3S/c25-21-11-17(12-22(26)19(21)13-31-37(35,36)24(27,28)29)20-14-33(18-3-1-15(2-4-18)7-10-34)32-23(20)16-5-8-30-9-6-16/h1-6,8-9,11-12,14,31,34H,7,10,13H2
• InChIKey: RTCSZASJTUWCRM-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 51353450) is N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCc1c(F)cc(-c2cn(-c3ccc(CCO)cc3)nc2-c2ccncc2)cc1F)C(F)(F)F.

What is the InChIKey of N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is RTCSZASJTUWCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N4O3S/c25-21-11-17(12-22(26)19(21)13-31-37(35,36)24(27,28)29)20-14-33(18-3-1-15(2-4-18)7-10-34)32-23(20)16-5-8-30-9-6-16/h1-6,8-9,11-12,14,31,34H,7,10,13H2.

What are the key properties of N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide?

N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 538.50 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,6-difluoro-4-[1-[4-(2-hydroxyethyl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 51353450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).