[2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C31H31F4N5O4S — CID 138698570

About [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 138698570) has the molecular formula C31H31F4N5O4S and a molecular weight of 645.68 g/mol. Its IUPAC name is [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 138698570
• Molecular Formula: C31H31F4N5O4S
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.20
• IUPAC Name: [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2
• InChI: InChI=1S/C31H31F4N5O4S/c1-18(2)17-44-26-9-6-7-19(3)28(26)40-29(20-11-12-25(23(32)15-20)37-30(36)41)21-16-39(14-13-24(21)38-40)45(42,43)27-10-5-4-8-22(27)31(33,34)35/h4-12,15,18H,13-14,16-17H2,1-3H3,(H3,36,37,41)
• InChIKey: CFGLFCHJDRGPIC-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The IUPAC name of [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 138698570) is [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

What is the SMILES notation for [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The canonical SMILES for [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2.

What is the InChIKey of [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The InChIKey is CFGLFCHJDRGPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N5O4S/c1-18(2)17-44-26-9-6-7-19(3)28(26)40-29(20-11-12-25(23(32)15-20)37-30(36)41)21-16-39(14-13-24(21)38-40)45(42,43)27-10-5-4-8-22(27)31(33,34)35/h4-12,15,18H,13-14,16-17H2,1-3H3,(H3,36,37,41).

What are the key properties of [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

[2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 645.68 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 138698570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).