4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol

C24H25ClFN5O2 — CID 54596234

IUPAC4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
SMILESCOc1ccc(F)c(Cl)c1C(C)c1[nH]nc2ncc(-c3cnn(C4CCC(O)CC4)c3)cc12
InChIInChI=1S/C24H25ClFN5O2/c1-13(21-20(33-2)8-7-19(26)22(21)25)23-18-9-14(10-27-24(18)30-29-23)15-11-28-31(12-15)16-3-5-17(32)6-4-16/h7-13,16-17,32H,3-6H2,1-2H3,(H,27,29,30)
InChIKeyOBFXMCORXCLBSN-UHFFFAOYSA-N
MW469.95 g/mol
LogP5.25
Rot. Bonds5

About 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol

4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 54596234) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID54596234
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.95 g/mol
Exact Mass469.17
IUPAC Name4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
SMILESCOc1ccc(F)c(Cl)c1C(C)c1[nH]nc2ncc(-c3cnn(C4CCC(O)CC4)c3)cc12
InChIInChI=1S/C24H25ClFN5O2/c1-13(21-20(33-2)8-7-19(26)22(21)25)23-18-9-14(10-27-24(18)30-29-23)15-11-28-31(12-15)16-3-5-17(32)6-4-16/h7-13,16-17,32H,3-6H2,1-2H3,(H,27,29,30)
InChIKeyOBFXMCORXCLBSN-UHFFFAOYSA-N
XLogP5.25
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol (CID 54596234) is 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol is COc1ccc(F)c(Cl)c1C(C)c1[nH]nc2ncc(-c3cnn(C4CCC(O)CC4)c3)cc12.
What is the InChIKey of 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is OBFXMCORXCLBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-13(21-20(33-2)8-7-19(26)22(21)25)23-18-9-14(10-27-24(18)30-29-23)15-11-28-31(12-15)16-3-5-17(32)6-4-16/h7-13,16-17,32H,3-6H2,1-2H3,(H,27,29,30).
What are the key properties of 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 469.95 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 54596234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).