(5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C44H52F6N8O4S — CID 137455806

About (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 137455806) has the molecular formula C44H52F6N8O4S and a molecular weight of 903.01 g/mol. Its IUPAC name is (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• PubChem CID: 137455806
• Molecular Formula: C44H52F6N8O4S
• Molecular Weight: 903.01 g/mol
• Exact Mass: 902.37
• IUPAC Name: (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
• SMILES: CC(C)CS(=O)(=O)N1Cc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nn(-c3ccc(C4CCN(C(=O)c5n[nH]c6c5CN(C(C)(C)C)C6)CC4)c(C(F)(F)F)c3)c2C1
• InChI: InChI=1S/C44H52F6N8O4S/c1-26(2)25-63(61,62)57-22-33-37(24-57)58(53-39(33)41(60)55-18-12-27(13-19-55)30-8-6-7-9-34(30)43(45,46)47)29-10-11-31(35(20-29)44(48,49)50)28-14-16-54(17-15-28)40(59)38-32-21-56(42(3,4)5)23-36(32)51-52-38/h6-11,20,26-28H,12-19,21-25H2,1-5H3,(H,51,52)
• InChIKey: LCDCCFQTLBTEPU-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 127.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.01
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The IUPAC name of (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 137455806) is (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

What is the SMILES notation for (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The canonical SMILES for (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CC(C)CS(=O)(=O)N1Cc2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nn(-c3ccc(C4CCN(C(=O)c5n[nH]c6c5CN(C(C)(C)C)C6)CC4)c(C(F)(F)F)c3)c2C1.

What is the InChIKey of (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

The InChIKey is LCDCCFQTLBTEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F6N8O4S/c1-26(2)25-63(61,62)57-22-33-37(24-57)58(53-39(33)41(60)55-18-12-27(13-19-55)30-8-6-7-9-34(30)43(45,46)47)29-10-11-31(35(20-29)44(48,49)50)28-14-16-54(17-15-28)40(59)38-32-21-56(42(3,4)5)23-36(32)51-52-38/h6-11,20,26-28H,12-19,21-25H2,1-5H3,(H,51,52).

What are the key properties of (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?

(5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 903.01 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[4-[5-(2-methylpropylsulfonyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 137455806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).