(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C14H17FN4O2 — CID 167924718

IUPAC(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)c2c(C)[nH]nc2n1
InChIInChI=1S/C14H17FN4O2/c1-7-3-11(12-8(2)17-18-13(12)16-7)14(21)19-5-9(15)4-10(19)6-20/h3,9-10,20H,4-6H2,1-2H3,(H,16,17,18)/t9-,10-/m0/s1
InChIKeyUDUHTWUJSNNEPU-UWVGGRQHSA-N
MW292.31 g/mol
LogP1.12
Rot. Bonds2

About (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 167924718) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID167924718
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)c2c(C)[nH]nc2n1
InChIInChI=1S/C14H17FN4O2/c1-7-3-11(12-8(2)17-18-13(12)16-7)14(21)19-5-9(15)4-10(19)6-20/h3,9-10,20H,4-6H2,1-2H3,(H,16,17,18)/t9-,10-/m0/s1
InChIKeyUDUHTWUJSNNEPU-UWVGGRQHSA-N
XLogP1.12
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 167924718) is (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)c2c(C)[nH]nc2n1.
What is the InChIKey of (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UDUHTWUJSNNEPU-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-7-3-11(12-8(2)17-18-13(12)16-7)14(21)19-5-9(15)4-10(19)6-20/h3,9-10,20H,4-6H2,1-2H3,(H,16,17,18)/t9-,10-/m0/s1.
What are the key properties of (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 292.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167924718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).