N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide

C25H24F4N6O2S — CID 118385931

About N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 118385931) has the molecular formula C25H24F4N6O2S and a molecular weight of 548.57 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 118385931
• Molecular Formula: C25H24F4N6O2S
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.16
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide
• SMILES: Nc1nccc2c1c(-c1ccc(CNS(=O)(=O)c3cc(F)cc(C(F)(F)F)c3)cc1)nn2[C@@H]1CCCNC1
• InChI: InChI=1S/C25H24F4N6O2S/c26-18-10-17(25(27,28)29)11-20(12-18)38(36,37)33-13-15-3-5-16(6-4-15)23-22-21(7-9-32-24(22)30)35(34-23)19-2-1-8-31-14-19/h3-7,9-12,19,31,33H,1-2,8,13-14H2,(H2,30,32)/t19-/m1/s1
• InChIKey: WDUSEEUYZYWAEF-LJQANCHMSA-N
• XLogP: 4.24
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide (CID 118385931) is N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide is Nc1nccc2c1c(-c1ccc(CNS(=O)(=O)c3cc(F)cc(C(F)(F)F)c3)cc1)nn2[C@@H]1CCCNC1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide?

The InChIKey is WDUSEEUYZYWAEF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24F4N6O2S/c26-18-10-17(25(27,28)29)11-20(12-18)38(36,37)33-13-15-3-5-16(6-4-15)23-22-21(7-9-32-24(22)30)35(34-23)19-2-1-8-31-14-19/h3-7,9-12,19,31,33H,1-2,8,13-14H2,(H2,30,32)/t19-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide?

N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 548.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-3-fluoro-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118385931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).