[4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

C40H46ClF5N8O3S — CID 131966356

About [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

[4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (PubChem CID 131966356) has the molecular formula C40H46ClF5N8O3S and a molecular weight of 849.37 g/mol. Its IUPAC name is [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
• PubChem CID: 131966356
• Molecular Formula: C40H46ClF5N8O3S
• Molecular Weight: 849.37 g/mol
• Exact Mass: 848.30
• IUPAC Name: [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
• SMILES: CCN1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)C(CS(=O)(=O)N4CCc5[nH]nc(CN6CCC(c7ccc(F)cc7C(F)(F)F)CC6)c5C4)C3)c2C1
• InChI: InChI=1S/C40H46ClF5N8O3S/c1-2-51-15-11-35-31(20-51)38(50-48-35)39(55)53-16-10-27(29-4-3-5-33(43)37(29)41)25(19-53)23-58(56,57)54-17-12-34-30(21-54)36(49-47-34)22-52-13-8-24(9-14-52)28-7-6-26(42)18-32(28)40(44,45)46/h3-7,18,24-25,27H,2,8-17,19-23H2,1H3,(H,47,49)(H,48,50)
• InChIKey: FECOCPNWRLYKGX-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 121.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.37
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?

The IUPAC name of [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (CID 131966356) is [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.

What is the SMILES notation for [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?

The canonical SMILES for [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is CCN1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)C(CS(=O)(=O)N4CCc5[nH]nc(CN6CCC(c7ccc(F)cc7C(F)(F)F)CC6)c5C4)C3)c2C1.

What is the InChIKey of [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?

The InChIKey is FECOCPNWRLYKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClF5N8O3S/c1-2-51-15-11-35-31(20-51)38(50-48-35)39(55)53-16-10-27(29-4-3-5-33(43)37(29)41)25(19-53)23-58(56,57)54-17-12-34-30(21-54)36(49-47-34)22-52-13-8-24(9-14-52)28-7-6-26(42)18-32(28)40(44,45)46/h3-7,18,24-25,27H,2,8-17,19-23H2,1H3,(H,47,49)(H,48,50).

What are the key properties of [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?

[4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone has a molecular weight of 849.37 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-3-fluorophenyl)-3-[[3-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]sulfonylmethyl]piperidin-1-yl]-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is sourced from PubChem (CID 131966356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).