1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H28F4N4O5S — CID 59451996

About 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59451996) has the molecular formula C31H28F4N4O5S and a molecular weight of 644.65 g/mol. Its IUPAC name is 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 59451996
• Molecular Formula: C31H28F4N4O5S
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.17
• IUPAC Name: 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(C4CCN(S(=O)(=O)C5CC5)CC4)cc3F)n2)c1C(F)(F)F
• InChI: InChI=1S/C31H28F4N4O5S/c32-25-16-20(19-12-14-38(15-13-19)45(42,43)22-10-11-22)8-9-21(25)18-44-27-6-2-1-4-23(27)26-5-3-7-28(37-26)39-29(31(33,34)35)24(17-36-39)30(40)41/h1-9,16-17,19,22H,10-15,18H2,(H,40,41)
• InChIKey: FTHVCCWTVSNPPD-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59451996) is 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(C4CCN(S(=O)(=O)C5CC5)CC4)cc3F)n2)c1C(F)(F)F.

What is the InChIKey of 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is FTHVCCWTVSNPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O5S/c32-25-16-20(19-12-14-38(15-13-19)45(42,43)22-10-11-22)8-9-21(25)18-44-27-6-2-1-4-23(27)26-5-3-7-28(37-26)39-29(31(33,34)35)24(17-36-39)30(40)41/h1-9,16-17,19,22H,10-15,18H2,(H,40,41).

What are the key properties of 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 644.65 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59451996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).