6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine

C26H22F4IN3O2 — CID 118512384

IUPAC6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
SMILESFc1cc(-c2cc3c(cn2)c(I)nn3C2CCCCO2)c(CC(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C26H22F4IN3O2/c27-20-11-18(17(13-26(28,29)30)10-23(20)36-15-16-6-2-1-3-7-16)21-12-22-19(14-32-21)25(31)33-34(22)24-8-4-5-9-35-24/h1-3,6-7,10-12,14,24H,4-5,8-9,13,15H2
InChIKeyBNNRMXHGUWOBBT-UHFFFAOYSA-N
MW611.38 g/mol
LogP7.22
Rot. Bonds6

About 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine

6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine (PubChem CID 118512384) has the molecular formula C26H22F4IN3O2 and a molecular weight of 611.38 g/mol. Its IUPAC name is 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
PubChem CID118512384
Molecular FormulaC26H22F4IN3O2
Molecular Weight611.38 g/mol
Exact Mass611.07
IUPAC Name6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
SMILESFc1cc(-c2cc3c(cn2)c(I)nn3C2CCCCO2)c(CC(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C26H22F4IN3O2/c27-20-11-18(17(13-26(28,29)30)10-23(20)36-15-16-6-2-1-3-7-16)21-12-22-19(14-32-21)25(31)33-34(22)24-8-4-5-9-35-24/h1-3,6-7,10-12,14,24H,4-5,8-9,13,15H2
InChIKeyBNNRMXHGUWOBBT-UHFFFAOYSA-N
XLogP7.22
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.38
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine?
The IUPAC name of 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine (CID 118512384) is 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine?
The canonical SMILES for 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine is Fc1cc(-c2cc3c(cn2)c(I)nn3C2CCCCO2)c(CC(F)(F)F)cc1OCc1ccccc1.
What is the InChIKey of 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine?
The InChIKey is BNNRMXHGUWOBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4IN3O2/c27-20-11-18(17(13-26(28,29)30)10-23(20)36-15-16-6-2-1-3-7-16)21-12-22-19(14-32-21)25(31)33-34(22)24-8-4-5-9-35-24/h1-3,6-7,10-12,14,24H,4-5,8-9,13,15H2.
What are the key properties of 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine?
6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine has a molecular weight of 611.38 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-3-iodo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 118512384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).