[4-(2-chloro-3-fluorophenyl)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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

C40H44ClF5N8O4S — CID 134224575

About [4-(2-chloro-3-fluorophenyl)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 134224575) has the molecular formula C40H44ClF5N8O4S and a molecular weight of 863.35 g/mol. Its IUPAC name is [4-(2-chloro-3-fluorophenyl)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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: 134224575
• Molecular Formula: C40H44ClF5N8O4S
• Molecular Weight: 863.35 g/mol
• Exact Mass: 862.28
• IUPAC Name: [4-(2-chloro-3-fluorophenyl)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)CC3CS(=O)(=O)N3CCc4[nH]nc(C(=O)N5CCC(c6ccc(F)cc6C(F)(F)F)CC5)c4C3)c2C1
• InChI: InChI=1S/C40H44ClF5N8O4S/c1-2-51-13-11-33-29(20-51)37(50-47-33)39(56)54-17-10-24(28-4-3-5-32(43)35(28)41)18-26(54)22-59(57,58)53-16-12-34-30(21-53)36(49-48-34)38(55)52-14-8-23(9-15-52)27-7-6-25(42)19-31(27)40(44,45)46/h3-7,19,23-24,26H,2,8-18,20-22H2,1H3,(H,47,50)(H,48,49)
• InChIKey: LPDUJOMXXINXLH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.35
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3-fluorophenyl)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 134224575) is [4-(2-chloro-3-fluorophenyl)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)CC3CS(=O)(=O)N3CCc4[nH]nc(C(=O)N5CCC(c6ccc(F)cc6C(F)(F)F)CC5)c4C3)c2C1.

What is the InChIKey of [4-(2-chloro-3-fluorophenyl)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 LPDUJOMXXINXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClF5N8O4S/c1-2-51-13-11-33-29(20-51)37(50-47-33)39(56)54-17-10-24(28-4-3-5-32(43)35(28)41)18-26(54)22-59(57,58)53-16-12-34-30(21-53)36(49-48-34)38(55)52-14-8-23(9-15-52)27-7-6-25(42)19-31(27)40(44,45)46/h3-7,19,23-24,26H,2,8-18,20-22H2,1H3,(H,47,50)(H,48,49).

What are the key properties of [4-(2-chloro-3-fluorophenyl)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 863.35 g/mol, XLogP of 6.26, 8 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)-2-[[3-[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-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 134224575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).