3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C17H16F3N5O — CID 90180876

IUPAC3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESFC(F)(F)c1ccc(OC[C@@H]2CCCN2)nc1-c1[nH]nc2ncccc12
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)12-5-6-13(26-9-10-3-1-7-21-10)23-15(12)14-11-4-2-8-22-16(11)25-24-14/h2,4-6,8,10,21H,1,3,7,9H2,(H,22,24,25)/t10-/m0/s1
InChIKeyZAUKEBDAKVNRTH-JTQLQIEISA-N
MW363.34 g/mol
LogP3.17
Rot. Bonds4

About 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 90180876) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID90180876
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESFC(F)(F)c1ccc(OC[C@@H]2CCCN2)nc1-c1[nH]nc2ncccc12
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)12-5-6-13(26-9-10-3-1-7-21-10)23-15(12)14-11-4-2-8-22-16(11)25-24-14/h2,4-6,8,10,21H,1,3,7,9H2,(H,22,24,25)/t10-/m0/s1
InChIKeyZAUKEBDAKVNRTH-JTQLQIEISA-N
XLogP3.17
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 90180876) is 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is FC(F)(F)c1ccc(OC[C@@H]2CCCN2)nc1-c1[nH]nc2ncccc12.
What is the InChIKey of 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is ZAUKEBDAKVNRTH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F3N5O/c18-17(19,20)12-5-6-13(26-9-10-3-1-7-21-10)23-15(12)14-11-4-2-8-22-16(11)25-24-14/h2,4-6,8,10,21H,1,3,7,9H2,(H,22,24,25)/t10-/m0/s1.
What are the key properties of 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 363.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2S)-pyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 90180876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).