2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone

C19H16F4N4O2 — CID 155389856

IUPAC2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CC(O)C(F)C1
InChIInChI=1S/C19H16F4N4O2/c20-13-2-1-10(3-12(13)19(22)23)11-4-16-15(24-5-11)6-25-27(16)9-18(29)26-7-14(21)17(28)8-26/h1-6,14,17,19,28H,7-9H2
InChIKeyAVBICQAGTKFTMM-UHFFFAOYSA-N
MW408.36 g/mol
LogP2.72
Rot. Bonds4

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

2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone (PubChem CID 155389856) has the molecular formula C19H16F4N4O2 and a molecular weight of 408.36 g/mol. Its IUPAC name is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone
PubChem CID155389856
Molecular FormulaC19H16F4N4O2
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone
SMILESO=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CC(O)C(F)C1
InChIInChI=1S/C19H16F4N4O2/c20-13-2-1-10(3-12(13)19(22)23)11-4-16-15(24-5-11)6-25-27(16)9-18(29)26-7-14(21)17(28)8-26/h1-6,14,17,19,28H,7-9H2
InChIKeyAVBICQAGTKFTMM-UHFFFAOYSA-N
XLogP2.72
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.72
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-fluoro-4-hydroxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone (CID 155389856) is 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone is O=C(Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CC(O)C(F)C1.
What is the InChIKey of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone?
The InChIKey is AVBICQAGTKFTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2/c20-13-2-1-10(3-12(13)19(22)23)11-4-16-15(24-5-11)6-25-27(16)9-18(29)26-7-14(21)17(28)8-26/h1-6,14,17,19,28H,7-9H2.
What are the key properties of 2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone?
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)ethanone has a molecular weight of 408.36 g/mol, XLogP of 2.72, 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-fluoro-4-hydroxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 155389856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).