3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C70H83F9N12O6S — CID 146348812

About 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 146348812) has the molecular formula C70H83F9N12O6S and a molecular weight of 1391.56 g/mol. Its IUPAC name is 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• PubChem CID: 146348812
• Molecular Formula: C70H83F9N12O6S
• Molecular Weight: 1391.56 g/mol
• Exact Mass: 1390.61
• IUPAC Name: 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• SMILES: CC(C)(CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1n[nH]c2c1CN(S(=O)(=O)C(C)(C)C)CC2)C(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3CC(C)(C)N3CCc4[nH]nc(C(=O)N5CCC(c6ccccc6C(F)(F)F)CC5)c4C3)c2C1
• InChI: InChI=1S/C70H83F9N12O6S/c1-65(2,3)98(96,97)89-31-26-57-51(40-89)60(85-82-57)63(94)90-32-22-42(47-15-9-12-18-53(47)69(74,75)76)34-44(90)36-66(4,5)64(95)87-29-24-55-49(38-87)59(84-80-55)62(93)91-33-23-43(48-16-10-13-19-54(48)70(77,78)79)35-45(91)37-67(6,7)88-30-25-56-50(39-88)58(83-81-56)61(92)86-27-20-41(21-28-86)46-14-8-11-17-52(46)68(71,72)73/h8-19,41-45H,20-40H2,1-7H3,(H,80,84)(H,81,83)(H,82,85)
• InChIKey: ZFZOFJCQDWEABZ-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 207.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1391.56
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 146348812) is 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is CC(C)(CC1CC(c2ccccc2C(F)(F)F)CCN1C(=O)c1n[nH]c2c1CN(S(=O)(=O)C(C)(C)C)CC2)C(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3CC(C)(C)N3CCc4[nH]nc(C(=O)N5CCC(c6ccccc6C(F)(F)F)CC5)c4C3)c2C1.

What is the InChIKey of 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

The InChIKey is ZFZOFJCQDWEABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H83F9N12O6S/c1-65(2,3)98(96,97)89-31-26-57-51(40-89)60(85-82-57)63(94)90-32-22-42(47-15-9-12-18-53(47)69(74,75)76)34-44(90)36-66(4,5)64(95)87-29-24-55-49(38-87)59(84-80-55)62(93)91-33-23-43(48-16-10-13-19-54(48)70(77,78)79)35-45(91)37-67(6,7)88-30-25-56-50(39-88)58(83-81-56)61(92)86-27-20-41(21-28-86)46-14-8-11-17-52(46)68(71,72)73/h8-19,41-45H,20-40H2,1-7H3,(H,80,84)(H,81,83)(H,82,85).

What are the key properties of 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?

3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 1391.56 g/mol, XLogP of 12.42, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(5-tert-butylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]piperidin-2-yl]-2,2-dimethyl-1-[3-[2-[2-methyl-2-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propyl]-4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 146348812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).