2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone

C19H14F6N4O2 — CID 155389987

IUPAC2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C19H14F6N4O2/c20-13-2-1-10(3-12(13)17(21)22)11-4-15-14(26-5-11)6-27-29(15)7-16(30)28-8-18(31,9-28)19(23,24)25/h1-6,17,31H,7-9H2
InChIKeyBTHNVNXEKHDTSB-UHFFFAOYSA-N
MW444.34 g/mol
LogP3.31
Rot. Bonds4

About 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone

2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone (PubChem CID 155389987) has the molecular formula C19H14F6N4O2 and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone
PubChem CID155389987
Molecular FormulaC19H14F6N4O2
Molecular Weight444.34 g/mol
Exact Mass444.10
IUPAC Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CC(O)(C(F)(F)F)C1
InChIInChI=1S/C19H14F6N4O2/c20-13-2-1-10(3-12(13)17(21)22)11-4-15-14(26-5-11)6-27-29(15)7-16(30)28-8-18(31,9-28)19(23,24)25/h1-6,17,31H,7-9H2
InChIKeyBTHNVNXEKHDTSB-UHFFFAOYSA-N
XLogP3.31
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 175720717
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone
CID 155389856
1-cyclopropyl-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]ethanone
CID 155386073
N'-acetyl-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetohydrazide
CID 155388788
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
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetaldehyde
CID 175366787
6-[3-(difluoromethyl)-4-fluorophenyl]-1-[[(R)-ethylsulfinyl]methyl]pyrazolo[4,5-b]pyridine
CID 155386056
1-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]butan-2-ol
CID 155386146
1-(azetidin-1-yl)-2-[6-(3,4,5-trifluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone
CID 155389861
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone
CID 155387060
1-(3,3-difluoroazetidin-1-yl)-2-[6-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[4,5-b]pyridin-1-yl]ethanone
CID 155389809
1-(3,3-difluoroazetidin-1-yl)-2-[6-(4-fluoro-2-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155389970

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone (CID 155389987) is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone is O=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CC(O)(C(F)(F)F)C1.
What is the InChIKey of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone?
The InChIKey is BTHNVNXEKHDTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4O2/c20-13-2-1-10(3-12(13)17(21)22)11-4-15-14(26-5-11)6-27-29(15)7-16(30)28-8-18(31,9-28)19(23,24)25/h1-6,17,31H,7-9H2.
What are the key properties of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone?
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone has a molecular weight of 444.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 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-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 155389987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).