2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone

C20H17F3N4O2 — CID 155389583

IUPAC2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C20H17F3N4O2/c21-16-2-1-11(3-15(16)20(22)23)12-4-18-17(24-6-12)7-25-27(18)9-19(28)26-8-14-5-13(26)10-29-14/h1-4,6-7,13-14,20H,5,8-10H2/t13-,14-/m1/s1
InChIKeyHWJRPIDLCRLZEM-ZIAGYGMSSA-N
MW402.38 g/mol
LogP3.17
Rot. Bonds4

About 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone

2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone (PubChem CID 155389583) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
PubChem CID155389583
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C20H17F3N4O2/c21-16-2-1-11(3-15(16)20(22)23)12-4-18-17(24-6-12)7-25-27(18)9-19(28)26-8-14-5-13(26)10-29-14/h1-4,6-7,13-14,20H,5,8-10H2/t13-,14-/m1/s1
InChIKeyHWJRPIDLCRLZEM-ZIAGYGMSSA-N
XLogP3.17
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone (CID 155389583) is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone.
What is the SMILES notation for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The canonical SMILES for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone is O=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1C[C@H]2C[C@@H]1CO2.
What is the InChIKey of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The InChIKey is HWJRPIDLCRLZEM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-16-2-1-11(3-15(16)20(22)23)12-4-18-17(24-6-12)7-25-27(18)9-19(28)26-8-14-5-13(26)10-29-14/h1-4,6-7,13-14,20H,5,8-10H2/t13-,14-/m1/s1.
What are the key properties of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone has a molecular weight of 402.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone is sourced from PubChem (CID 155389583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).