6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine

C19H18F2IN3O3 — CID 86722838

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
SMILESCOc1cc(OC)c(F)c(-c2cc3c(cn2)c(I)nn3C2CCCCO2)c1F
InChIInChI=1S/C19H18F2IN3O3/c1-26-13-8-14(27-2)18(21)16(17(13)20)11-7-12-10(9-23-11)19(22)24-25(12)15-5-3-4-6-28-15/h7-9,15H,3-6H2,1-2H3
InChIKeyXHGHSMVCZJJKMS-UHFFFAOYSA-N
MW501.27 g/mol
LogP4.70
Rot. Bonds4

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine

6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine (PubChem CID 86722838) has the molecular formula C19H18F2IN3O3 and a molecular weight of 501.27 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
PubChem CID86722838
Molecular FormulaC19H18F2IN3O3
Molecular Weight501.27 g/mol
Exact Mass501.04
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
SMILESCOc1cc(OC)c(F)c(-c2cc3c(cn2)c(I)nn3C2CCCCO2)c1F
InChIInChI=1S/C19H18F2IN3O3/c1-26-13-8-14(27-2)18(21)16(17(13)20)11-7-12-10(9-23-11)19(22)24-25(12)15-5-3-4-6-28-15/h7-9,15H,3-6H2,1-2H3
InChIKeyXHGHSMVCZJJKMS-UHFFFAOYSA-N
XLogP4.70
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.27
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-Ethoxy-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 21027376
7-fluoro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-2H-pyrazolo[4,3-c]pyridine
CID 130248885
6-(2-Fluoro-6-methoxyphenyl)-1-phenylpyrazolo[4,3-c]pyridine
CID 162657981
6-Fluoro-4-(3-methoxy-5-pyrazol-1-ylphenoxy)quinoline
CID 171344038
6-Methoxy-4-(3-methoxy-5-pyrazol-1-ylphenoxy)quinoline
CID 171356477
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-[(5-methylpyridin-3-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155388662
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-(pyrazin-2-ylmethyl)pyrazolo[4,3-b]pyridine
CID 155388890
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-[(6-methoxypyridin-2-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155388991
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-(pyridin-2-ylmethyl)pyrazolo[4,3-b]pyridine
CID 155389101
6-[3-(Difluoromethoxy)phenyl]-1-[(5-fluoropyridin-3-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155389260
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-(pyridin-3-ylmethyl)pyrazolo[4,3-b]pyridine
CID 155389298
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-(pyridazin-3-ylmethyl)pyrazolo[4,3-b]pyridine
CID 155389330

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine (CID 86722838) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine is COc1cc(OC)c(F)c(-c2cc3c(cn2)c(I)nn3C2CCCCO2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine?
The InChIKey is XHGHSMVCZJJKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2IN3O3/c1-26-13-8-14(27-2)18(21)16(17(13)20)11-7-12-10(9-23-11)19(22)24-25(12)15-5-3-4-6-28-15/h7-9,15H,3-6H2,1-2H3.
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine has a molecular weight of 501.27 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 86722838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).