[7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol

C26H24FN5O2 — CID 42634230

IUPAC[7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(CO)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24FN5O2/c1-16-12-31(15-28-16)23-9-6-20(11-24(23)34-3)25-22-10-18(14-33)13-32(26(22)30-29-25)17(2)19-4-7-21(27)8-5-19/h4-13,15,17,33H,14H2,1-3H3/t17-/m0/s1
InChIKeyLPVFAMGIEUFFTL-KRWDZBQOSA-N
MW457.51 g/mol
LogP4.79
Rot. Bonds6

About [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol

[7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol (PubChem CID 42634230) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol
PubChem CID42634230
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name[7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol
SMILESCOc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(CO)cc2-3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H24FN5O2/c1-16-12-31(15-28-16)23-9-6-20(11-24(23)34-3)25-22-10-18(14-33)13-32(26(22)30-29-25)17(2)19-4-7-21(27)8-5-19/h4-13,15,17,33H,14H2,1-3H3/t17-/m0/s1
InChIKeyLPVFAMGIEUFFTL-KRWDZBQOSA-N
XLogP4.79
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol?
The IUPAC name of [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol (CID 42634230) is [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol.
What is the SMILES notation for [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol?
The canonical SMILES for [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol is COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(CO)cc2-3)ccc1-n1cnc(C)c1.
What is the InChIKey of [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol?
The InChIKey is LPVFAMGIEUFFTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-16-12-31(15-28-16)23-9-6-20(11-24(23)34-3)25-22-10-18(14-33)13-32(26(22)30-29-25)17(2)19-4-7-21(27)8-5-19/h4-13,15,17,33H,14H2,1-3H3/t17-/m0/s1.
What are the key properties of [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol?
[7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol has a molecular weight of 457.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol is sourced from PubChem (CID 42634230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).