methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate

C25H27FN6O3 — CID 158835323

IUPACmethyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2cc(-c3ccc(CCc4c(F)cccc4OC)n4cnnc34)cn2)CC1
InChIInChI=1S/C25H27FN6O3/c1-34-23-5-3-4-22(26)21(23)9-7-18-6-8-20(24-29-27-16-31(18)24)17-14-28-32(15-17)19-10-12-30(13-11-19)25(33)35-2/h3-6,8,14-16,19H,7,9-13H2,1-2H3
InChIKeyIXOFJGRFVGGLRD-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.93
Rot. Bonds6

About methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate

methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 158835323) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID158835323
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Namemethyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2cc(-c3ccc(CCc4c(F)cccc4OC)n4cnnc34)cn2)CC1
InChIInChI=1S/C25H27FN6O3/c1-34-23-5-3-4-22(26)21(23)9-7-18-6-8-20(24-29-27-16-31(18)24)17-14-28-32(15-17)19-10-12-30(13-11-19)25(33)35-2/h3-6,8,14-16,19H,7,9-13H2,1-2H3
InChIKeyIXOFJGRFVGGLRD-UHFFFAOYSA-N
XLogP3.93
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 158835323) is methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2cc(-c3ccc(CCc4c(F)cccc4OC)n4cnnc34)cn2)CC1.
What is the InChIKey of methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IXOFJGRFVGGLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-34-23-5-3-4-22(26)21(23)9-7-18-6-8-20(24-29-27-16-31(18)24)17-14-28-32(15-17)19-10-12-30(13-11-19)25(33)35-2/h3-6,8,14-16,19H,7,9-13H2,1-2H3.
What are the key properties of methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate?
methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158835323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).