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

C23H24ClFN6O — CID 54597311

IUPAC3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1[nH]nc2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H24ClFN6O/c1-13(20-19(32-2)4-3-18(25)21(20)24)22-17-9-14(10-27-23(17)30-29-22)15-11-28-31(12-15)16-5-7-26-8-6-16/h3-4,9-13,16,26H,5-8H2,1-2H3,(H,27,29,30)/t13-/m1/s1
InChIKeyWQRSTZWPJOVRDX-CYBMUJFWSA-N
MW454.94 g/mol
LogP4.70
Rot. Bonds5

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

3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 54597311) has the molecular formula C23H24ClFN6O and a molecular weight of 454.94 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID54597311
Molecular FormulaC23H24ClFN6O
Molecular Weight454.94 g/mol
Exact Mass454.17
IUPAC Name3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1[nH]nc2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H24ClFN6O/c1-13(20-19(32-2)4-3-18(25)21(20)24)22-17-9-14(10-27-23(17)30-29-22)15-11-28-31(12-15)16-5-7-26-8-6-16/h3-4,9-13,16,26H,5-8H2,1-2H3,(H,27,29,30)/t13-/m1/s1
InChIKeyWQRSTZWPJOVRDX-CYBMUJFWSA-N
XLogP4.70
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (CID 54597311) is 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-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-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is COc1ccc(F)c(Cl)c1[C@@H](C)c1[nH]nc2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is WQRSTZWPJOVRDX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24ClFN6O/c1-13(20-19(32-2)4-3-18(25)21(20)24)22-17-9-14(10-27-23(17)30-29-22)15-11-28-31(12-15)16-5-7-26-8-6-16/h3-4,9-13,16,26H,5-8H2,1-2H3,(H,27,29,30)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 454.94 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 54597311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).