3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

C19H17ClFN5O — CID 54597313

IUPAC3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1[nH]nc2ncc(-c3cnn(C)c3)cc12
InChIInChI=1S/C19H17ClFN5O/c1-10(16-15(27-3)5-4-14(21)17(16)20)18-13-6-11(7-22-19(13)25-24-18)12-8-23-26(2)9-12/h4-10H,1-3H3,(H,22,24,25)/t10-/m1/s1
InChIKeyZUCFYUXGOIWKBY-SNVBAGLBSA-N
MW385.83 g/mol
LogP4.31
Rot. Bonds4

About 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 54597313) has the molecular formula C19H17ClFN5O and a molecular weight of 385.83 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID54597313
Molecular FormulaC19H17ClFN5O
Molecular Weight385.83 g/mol
Exact Mass385.11
IUPAC Name3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1[nH]nc2ncc(-c3cnn(C)c3)cc12
InChIInChI=1S/C19H17ClFN5O/c1-10(16-15(27-3)5-4-14(21)17(16)20)18-13-6-11(7-22-19(13)25-24-18)12-8-23-26(2)9-12/h4-10H,1-3H3,(H,22,24,25)/t10-/m1/s1
InChIKeyZUCFYUXGOIWKBY-SNVBAGLBSA-N
XLogP4.31
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (CID 54597313) is 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is COc1ccc(F)c(Cl)c1[C@@H](C)c1[nH]nc2ncc(-c3cnn(C)c3)cc12.
What is the InChIKey of 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is ZUCFYUXGOIWKBY-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17ClFN5O/c1-10(16-15(27-3)5-4-14(21)17(16)20)18-13-6-11(7-22-19(13)25-24-18)12-8-23-26(2)9-12/h4-10H,1-3H3,(H,22,24,25)/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 385.83 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 54597313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).