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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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).