[5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C44H46F10N8O2 — CID 131966395

About [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 131966395) has the molecular formula C44H46F10N8O2 and a molecular weight of 908.89 g/mol. Its IUPAC name is [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• PubChem CID: 131966395
• Molecular Formula: C44H46F10N8O2
• Molecular Weight: 908.89 g/mol
• Exact Mass: 908.36
• IUPAC Name: [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• SMILES: O=C(c1n[nH]c2c1CN(CCC1CN(C(=O)c3n[nH]c4c3CN(CC3CC3)CC4)CCC1c1ccc(F)c(F)c1C(F)(F)F)CC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
• InChI: InChI=1S/C44H46F10N8O2/c45-31-5-3-27(35(37(31)47)43(49,50)51)24-8-16-61(17-9-24)41(63)39-29-21-59(14-11-33(29)55-57-39)13-7-25-20-62(18-10-26(25)28-4-6-32(46)38(48)36(28)44(52,53)54)42(64)40-30-22-60(19-23-1-2-23)15-12-34(30)56-58-40/h3-6,23-26H,1-2,7-22H2,(H,55,57)(H,56,58)
• InChIKey: XSZPGFGHGRVIDH-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.89
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The IUPAC name of [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 131966395) is [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

What is the SMILES notation for [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The canonical SMILES for [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1n[nH]c2c1CN(CCC1CN(C(=O)c3n[nH]c4c3CN(CC3CC3)CC4)CCC1c1ccc(F)c(F)c1C(F)(F)F)CC2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1.

What is the InChIKey of [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The InChIKey is XSZPGFGHGRVIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F10N8O2/c45-31-5-3-27(35(37(31)47)43(49,50)51)24-8-16-61(17-9-24)41(63)39-29-21-59(14-11-33(29)55-57-39)13-7-25-20-62(18-10-26(25)28-4-6-32(46)38(48)36(28)44(52,53)54)42(64)40-30-22-60(19-23-1-2-23)15-12-34(30)56-58-40/h3-6,23-26H,1-2,7-22H2,(H,55,57)(H,56,58).

What are the key properties of [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

[5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 908.89 g/mol, XLogP of 8.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[1-[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]-4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-3-yl]ethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 131966395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).