4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal

C24H27F5N4O2 — CID 118483530

About 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal

4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal (PubChem CID 118483530) has the molecular formula C24H27F5N4O2 and a molecular weight of 498.50 g/mol. Its IUPAC name is 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal.

Molecular Properties

• Compound Name: 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal
• PubChem CID: 118483530
• Molecular Formula: C24H27F5N4O2
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.21
• IUPAC Name: 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal
• SMILES: CC(CC=O)CN1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1
• InChI: InChI=1S/C24H27F5N4O2/c1-14(7-11-34)12-32-8-6-17-19(13-32)30-31-22(17)23(35)33-9-4-15(5-10-33)16-2-3-18(25)21(26)20(16)24(27,28)29/h2-3,11,14-15H,4-10,12-13H2,1H3,(H,30,31)
• InChIKey: YXBMHMJEZOVNCV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal?

The IUPAC name of 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal (CID 118483530) is 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal.

What is the SMILES notation for 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal?

The canonical SMILES for 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal is CC(CC=O)CN1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1.

What is the InChIKey of 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal?

The InChIKey is YXBMHMJEZOVNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5N4O2/c1-14(7-11-34)12-32-8-6-17-19(13-32)30-31-22(17)23(35)33-9-4-15(5-10-33)16-2-3-18(25)21(26)20(16)24(27,28)29/h2-3,11,14-15H,4-10,12-13H2,1H3,(H,30,31).

What are the key properties of 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal?

4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal has a molecular weight of 498.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal is sourced from PubChem (CID 118483530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).