3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C18H18F3N5O — CID 44624522

IUPAC3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCC[C@H]1COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C18H18F3N5O/c1-26-9-3-4-11(26)10-27-14-7-6-13(18(19,20)21)16(23-14)15-12-5-2-8-22-17(12)25-24-15/h2,5-8,11H,3-4,9-10H2,1H3,(H,22,24,25)/t11-/m0/s1
InChIKeyRSGJSQXOPDWDPK-NSHDSACASA-N
MW377.37 g/mol
LogP3.51
Rot. Bonds4

About 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 44624522) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID44624522
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCC[C@H]1COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1
InChIInChI=1S/C18H18F3N5O/c1-26-9-3-4-11(26)10-27-14-7-6-13(18(19,20)21)16(23-14)15-12-5-2-8-22-17(12)25-24-15/h2,5-8,11H,3-4,9-10H2,1H3,(H,22,24,25)/t11-/m0/s1
InChIKeyRSGJSQXOPDWDPK-NSHDSACASA-N
XLogP3.51
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 44624522) is 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is CN1CCC[C@H]1COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.
What is the InChIKey of 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is RSGJSQXOPDWDPK-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-26-9-3-4-11(26)10-27-14-7-6-13(18(19,20)21)16(23-14)15-12-5-2-8-22-17(12)25-24-15/h2,5-8,11H,3-4,9-10H2,1H3,(H,22,24,25)/t11-/m0/s1.
What are the key properties of 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?
3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 377.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 44624522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).