(3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol

C17H16F2N4O — CID 129350777

IUPAC(3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol
SMILESCn1ncc2c(N3C[C@H](O)C[C@@H]3c3ccc(F)c(F)c3)ccnc21
InChIInChI=1S/C17H16F2N4O/c1-22-17-12(8-21-22)15(4-5-20-17)23-9-11(24)7-16(23)10-2-3-13(18)14(19)6-10/h2-6,8,11,16,24H,7,9H2,1H3/t11-,16-/m1/s1
InChIKeyVQLUMONGDUZJDY-BDJLRTHQSA-N
MW330.34 g/mol
LogP2.56
Rot. Bonds2

About (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol

(3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol (PubChem CID 129350777) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol
PubChem CID129350777
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol
SMILESCn1ncc2c(N3C[C@H](O)C[C@@H]3c3ccc(F)c(F)c3)ccnc21
InChIInChI=1S/C17H16F2N4O/c1-22-17-12(8-21-22)15(4-5-20-17)23-9-11(24)7-16(23)10-2-3-13(18)14(19)6-10/h2-6,8,11,16,24H,7,9H2,1H3/t11-,16-/m1/s1
InChIKeyVQLUMONGDUZJDY-BDJLRTHQSA-N
XLogP2.56
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,5-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol
CID 128975508
5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 128963738
(3R,5S)-5-(3,4-difluorophenyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 124738521
5-(3,4-difluorophenyl)-1-(4,5-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 128975512
(2S,4R)-4-fluoro-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidine-2-carboxamide
CID 120928941
6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 100664303
2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
CID 100684056
(3R,5S)-5-(4-fluorophenyl)-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-ol
CID 129350389
(3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
CID 100615084
5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
CID 128963877
(3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol
CID 100696306
[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-imidazo[1,2-a]pyrazin-8-ylmethanone
CID 129351327

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol (CID 129350777) is (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol is Cn1ncc2c(N3C[C@H](O)C[C@@H]3c3ccc(F)c(F)c3)ccnc21.
What is the InChIKey of (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol?
The InChIKey is VQLUMONGDUZJDY-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H16F2N4O/c1-22-17-12(8-21-22)15(4-5-20-17)23-9-11(24)7-16(23)10-2-3-13(18)14(19)6-10/h2-6,8,11,16,24H,7,9H2,1H3/t11-,16-/m1/s1.
What are the key properties of (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol?
(3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol has a molecular weight of 330.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129350777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).