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

C82H84F19N17O5 — CID 157188250

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

3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 157188250) has the molecular formula C82H84F19N17O5 and a molecular weight of 1748.65 g/mol. Its IUPAC name is 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 157188250
• Molecular Formula: C82H84F19N17O5
• Molecular Weight: 1748.65 g/mol
• Exact Mass: 1747.65
• IUPAC Name: 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)c2C1.CCCN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.CCCN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.N#CN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/2C21H23F5N4O.C21H22F4N4O2.C19H16F5N5O/c2*1-2-7-29-10-14-16(11-29)27-28-19(14)20(31)30-8-5-12(6-9-30)13-3-4-15(22)18(23)17(13)21(24,25)26;1-12(30)29-10-7-17-15(11-29)19(27-26-17)20(31)28-8-5-13(6-9-28)14-3-2-4-16(22)18(14)21(23,24)25;20-13-2-1-11(15(16(13)21)19(22,23)24)10-3-5-29(6-4-10)18(30)17-12-7-28(9-25)8-14(12)26-27-17/h2*3-4,12H,2,5-11H2,1H3,(H,27,28);2-4,13H,5-11H2,1H3,(H,26,27);1-2,10H,3-8H2,(H,26,27)
• InChIKey: APJOBUYHSQWIAI-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 249.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.65
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 157188250) is 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)c2C1.CCCN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.CCCN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.N#CN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.

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

The InChIKey is APJOBUYHSQWIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23F5N4O.C21H22F4N4O2.C19H16F5N5O/c2*1-2-7-29-10-14-16(11-29)27-28-19(14)20(31)30-8-5-12(6-9-30)13-3-4-15(22)18(23)17(13)21(24,25)26;1-12(30)29-10-7-17-15(11-29)19(27-26-17)20(31)28-8-5-13(6-9-28)14-3-2-4-16(22)18(14)21(23,24)25;20-13-2-1-11(15(16(13)21)19(22,23)24)10-3-5-29(6-4-10)18(30)17-12-7-28(9-25)8-14(12)26-27-17/h2*3-4,12H,2,5-11H2,1H3,(H,27,28);2-4,13H,5-11H2,1H3,(H,26,27);1-2,10H,3-8H2,(H,26,27).

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

3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 1748.65 g/mol, XLogP of 15.92, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile;bis([4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone);1-[3-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 157188250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).