methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C21H23F5N4O3 — CID 139468248

About methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 139468248) has the molecular formula C21H23F5N4O3 and a molecular weight of 474.43 g/mol. Its IUPAC name is methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 139468248
• Molecular Formula: C21H23F5N4O3
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.17
• IUPAC Name: methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
• InChI: InChI=1S/C21H23F5N4O3/c1-33-20(32)30-9-6-15-13(10-30)18(28-27-15)19(31)29-7-4-11(5-8-29)12-2-3-14(22)17(23)16(12)21(24,25)26/h2-3,11,19,31H,4-10H2,1H3,(H,27,28)
• InChIKey: PGKPGEFECMNHGC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 139468248) is methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is COC(=O)N1CCc2[nH]nc(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.

What is the InChIKey of methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is PGKPGEFECMNHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N4O3/c1-33-20(32)30-9-6-15-13(10-30)18(28-27-15)19(31)29-7-4-11(5-8-29)12-2-3-14(22)17(23)16(12)21(24,25)26/h2-3,11,19,31H,4-10H2,1H3,(H,27,28).

What are the key properties of methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?

methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 474.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 139468248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).