1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone

C42H42F10N8O3 — CID 167574235

About 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone (PubChem CID 167574235) has the molecular formula C42H42F10N8O3 and a molecular weight of 896.83 g/mol. Its IUPAC name is 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
• PubChem CID: 167574235
• Molecular Formula: C42H42F10N8O3
• Molecular Weight: 896.83 g/mol
• Exact Mass: 896.32
• IUPAC Name: 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
• SMILES: C=C(C)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1.CC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C22H23F5N4O.C20H19F5N4O2/c1-12(2)31-10-7-15-17(11-31)28-29-20(15)21(32)30-8-5-13(6-9-30)14-3-4-16(23)19(24)18(14)22(25,26)27;1-10(30)29-8-13-15(9-29)26-27-18(13)19(31)28-6-4-11(5-7-28)12-2-3-14(21)17(22)16(12)20(23,24)25/h3-4,13H,1,5-11H2,2H3,(H,28,29);2-3,11H,4-9H2,1H3,(H,26,27)
• InChIKey: GHTXIXVRAVZNSN-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 121.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.83
LogP ≤ 5	8.21
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]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?

The IUPAC name of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone (CID 167574235) is 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone.

What is the SMILES notation for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?

The canonical SMILES for 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone is C=C(C)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1.CC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.

What is the InChIKey of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?

The InChIKey is GHTXIXVRAVZNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O.C20H19F5N4O2/c1-12(2)31-10-7-15-17(11-31)28-29-20(15)21(32)30-8-5-13(6-9-30)14-3-4-16(23)19(24)18(14)22(25,26)27;1-10(30)29-8-13-15(9-29)26-27-18(13)19(31)28-6-4-11(5-7-28)12-2-3-14(21)17(22)16(12)20(23,24)25/h3-4,13H,1,5-11H2,2H3,(H,28,29);2-3,11H,4-9H2,1H3,(H,26,27).

What are the key properties of 1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?

1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone has a molecular weight of 896.83 g/mol, XLogP of 8.21, 5 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]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone is sourced from PubChem (CID 167574235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).