3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C44H43F8N9 — CID 139305173

About 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 139305173) has the molecular formula C44H43F8N9 and a molecular weight of 849.87 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 139305173
• Molecular Formula: C44H43F8N9
• Molecular Weight: 849.87 g/mol
• Exact Mass: 849.35
• IUPAC Name: 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5c5ccc(C6CCN(c7ccn8c(CC9CC9)nnc8c7C(F)(F)F)CC6)cc5)nnc4c3C(F)(F)F)CC2)c(F)c1
• InChI: InChI=1S/C44H43F8N9/c45-32-7-8-35(34(46)24-32)59-19-17-57(18-20-59)25-30-11-15-60-38(54-55-41(60)39(30)43(47,48)49)23-31-22-33(31)29-5-3-27(4-6-29)28-9-13-58(14-10-28)36-12-16-61-37(21-26-1-2-26)53-56-42(61)40(36)44(50,51)52/h3-8,11-12,15-16,24,26,28,31,33H,1-2,9-10,13-14,17-23,25H2
• InChIKey: HYPLXDSBCVRSAA-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 70.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.87
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 139305173) is 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5c5ccc(C6CCN(c7ccn8c(CC9CC9)nnc8c7C(F)(F)F)CC6)cc5)nnc4c3C(F)(F)F)CC2)c(F)c1.

What is the InChIKey of 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is HYPLXDSBCVRSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F8N9/c45-32-7-8-35(34(46)24-32)59-19-17-57(18-20-59)25-30-11-15-60-38(54-55-41(60)39(30)43(47,48)49)23-31-22-33(31)29-5-3-27(4-6-29)28-9-13-58(14-10-28)36-12-16-61-37(21-26-1-2-26)53-56-42(61)40(36)44(50,51)52/h3-8,11-12,15-16,24,26,28,31,33H,1-2,9-10,13-14,17-23,25H2.

What are the key properties of 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?

3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 849.87 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-7-[4-[4-[2-[[7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopropyl]phenyl]piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 139305173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).