(3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one

C17H15F2N3O — CID 155389416

IUPAC(3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)Cn1ncc2ncc(-c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C17H15F2N3O/c1-10(11(2)23)9-22-17-6-13(7-20-16(17)8-21-22)12-3-4-14(18)15(19)5-12/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyFNHWYUALHCZHLQ-JTQLQIEISA-N
MW315.32 g/mol
LogP3.60
Rot. Bonds4

About (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one

(3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one (PubChem CID 155389416) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one
PubChem CID155389416
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name(3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)Cn1ncc2ncc(-c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C17H15F2N3O/c1-10(11(2)23)9-22-17-6-13(7-20-16(17)8-21-22)12-3-4-14(18)15(19)5-12/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyFNHWYUALHCZHLQ-JTQLQIEISA-N
XLogP3.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]acetate
CID 155389923
1-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]butan-2-ol
CID 155386146
1-cyclopropyl-2-[6-(4-fluoro-3-methylphenyl)pyrazolo[4,5-b]pyridin-1-yl]ethanone
CID 155386064
1-cyclopropyl-2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]ethanone
CID 155386073
2-[6-(3-chloro-4-fluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-1-cyclopropylethanone
CID 155385993
1-[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]butan-2-one
CID 155386010
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]acetaldehyde
CID 175366787
6-(3,4-difluorophenyl)-1-[(6-methyl-1,2-dihydropyridin-5-yl)methyl]pyrazolo[4,5-b]pyridine
CID 155399966
6-[3-(difluoromethyl)-4-fluorophenyl]-1-[[(R)-ethylsulfinyl]methyl]pyrazolo[4,5-b]pyridine
CID 155386056
6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid
CID 155386097
6-[3-(difluoromethoxy)-4-fluorophenyl]-1-(ethylsulfonylmethyl)pyrazolo[4,5-b]pyridine
CID 155386037

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one (CID 155389416) is (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one is CC(=O)[C@@H](C)Cn1ncc2ncc(-c3ccc(F)c(F)c3)cc21.
What is the InChIKey of (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one?
The InChIKey is FNHWYUALHCZHLQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F2N3O/c1-10(11(2)23)9-22-17-6-13(7-20-16(17)8-21-22)12-3-4-14(18)15(19)5-12/h3-8,10H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one?
(3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one has a molecular weight of 315.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-(3,4-difluorophenyl)pyrazolo[4,5-b]pyridin-1-yl]-3-methylbutan-2-one is sourced from PubChem (CID 155389416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).