1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one

C45H46F10N8O4 — CID 144954931

About 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one (PubChem CID 144954931) has the molecular formula C45H46F10N8O4 and a molecular weight of 952.89 g/mol. Its IUPAC name is 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one
• PubChem CID: 144954931
• Molecular Formula: C45H46F10N8O4
• Molecular Weight: 952.89 g/mol
• Exact Mass: 952.35
• IUPAC Name: 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3CC(C)C(=O)N3Cc4[nH]nc(C(=O)N5CCC(c6ccc(F)c(F)c6C(F)(F)F)CC5)c4C3)c2C1
• InChI: InChI=1S/C45H46F10N8O4/c1-21(2)14-34(64)61-17-28-32(19-61)56-59-40(28)43(67)63-13-10-24(27-5-7-31(47)38(49)36(27)45(53,54)55)16-25(63)15-22(3)41(65)62-18-29-33(20-62)57-58-39(29)42(66)60-11-8-23(9-12-60)26-4-6-30(46)37(48)35(26)44(50,51)52/h4-7,21-25H,8-20H2,1-3H3,(H,56,59)(H,57,58)
• InChIKey: UHMFPJZPCSLBEF-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.89
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one (CID 144954931) is 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3CC(C)C(=O)N3Cc4[nH]nc(C(=O)N5CCC(c6ccc(F)c(F)c6C(F)(F)F)CC5)c4C3)c2C1.

What is the InChIKey of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one?

The InChIKey is UHMFPJZPCSLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F10N8O4/c1-21(2)14-34(64)61-17-28-32(19-61)56-59-40(28)43(67)63-13-10-24(27-5-7-31(47)38(49)36(27)45(53,54)55)16-25(63)15-22(3)41(65)62-18-29-33(20-62)57-58-39(29)42(66)60-11-8-23(9-12-60)26-4-6-30(46)37(48)35(26)44(50,51)52/h4-7,21-25H,8-20H2,1-3H3,(H,56,59)(H,57,58).

What are the key properties of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one?

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one has a molecular weight of 952.89 g/mol, XLogP of 8.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-2-[3-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-methyl-3-oxopropyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 144954931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).