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

C21H23F5N4O3 — CID 134224561

IUPACmethyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(C(O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C21H23F5N4O3/c1-33-20(32)30-7-4-13-16(10-30)27-28-18(13)19(31)29-5-2-11(3-6-29)14-8-12(22)9-15(23)17(14)21(24,25)26/h8-9,11,19,31H,2-7,10H2,1H3,(H,27,28)
InChIKeyRBNWZXVWYOHIIO-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.70
Rot. Bonds3

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

methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 134224561) has the molecular formula C21H23F5N4O3 and a molecular weight of 474.43 g/mol. Its IUPAC name is methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID134224561
Molecular FormulaC21H23F5N4O3
Molecular Weight474.43 g/mol
Exact Mass474.17
IUPAC Namemethyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(C(O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C21H23F5N4O3/c1-33-20(32)30-7-4-13-16(10-30)27-28-18(13)19(31)29-5-2-11(3-6-29)14-8-12(22)9-15(23)17(14)21(24,25)26/h8-9,11,19,31H,2-7,10H2,1H3,(H,27,28)
InChIKeyRBNWZXVWYOHIIO-UHFFFAOYSA-N
XLogP3.70
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 134224561) is methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(C(O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1.
What is the InChIKey of methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is RBNWZXVWYOHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N4O3/c1-33-20(32)30-7-4-13-16(10-30)27-28-18(13)19(31)29-5-2-11(3-6-29)14-8-12(22)9-15(23)17(14)21(24,25)26/h8-9,11,19,31H,2-7,10H2,1H3,(H,27,28).
What are the key properties of methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
methyl 3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-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-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 134224561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).