methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate

C22H17F2N3O3 — CID 140674108

IUPACmethyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2nn(-c3c(F)cccc3F)c3ccnc(OC)c23)cc1
InChIInChI=1S/C22H17F2N3O3/c1-29-18(28)12-13-6-8-14(9-7-13)20-19-17(10-11-25-22(19)30-2)27(26-20)21-15(23)4-3-5-16(21)24/h3-11H,12H2,1-2H3
InChIKeyBQLZDTGGWXCPBC-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.09
Rot. Bonds5

About methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate

methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate (PubChem CID 140674108) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate
PubChem CID140674108
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Namemethyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2nn(-c3c(F)cccc3F)c3ccnc(OC)c23)cc1
InChIInChI=1S/C22H17F2N3O3/c1-29-18(28)12-13-6-8-14(9-7-13)20-19-17(10-11-25-22(19)30-2)27(26-20)21-15(23)4-3-5-16(21)24/h3-11H,12H2,1-2H3
InChIKeyBQLZDTGGWXCPBC-UHFFFAOYSA-N
XLogP4.09
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate (CID 140674108) is methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2nn(-c3c(F)cccc3F)c3ccnc(OC)c23)cc1.
What is the InChIKey of methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate?
The InChIKey is BQLZDTGGWXCPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c1-29-18(28)12-13-6-8-14(9-7-13)20-19-17(10-11-25-22(19)30-2)27(26-20)21-15(23)4-3-5-16(21)24/h3-11H,12H2,1-2H3.
What are the key properties of methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate?
methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate has a molecular weight of 409.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(2,6-difluorophenyl)-4-methoxypyrazolo[4,3-c]pyridin-3-yl]phenyl]acetate is sourced from PubChem (CID 140674108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).