3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol

C32H30FN5O2 — CID 137102951

IUPAC3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(O)cc(F)c5)nccc4[nH]3)c2n1)OC1CCCCC1
InChIInChI=1S/C32H30FN5O2/c1-3-19(16-23(4-2)40-24-8-6-5-7-9-24)26-10-11-28-31(36-26)32(38-37-28)29-18-25-27(35-29)12-13-34-30(25)20-14-21(33)17-22(39)15-20/h3-4,10-18,24,35,39H,2,5-9H2,1H3,(H,37,38)/b19-3+,23-16+
InChIKeyYEXJBJVPQWGZBY-JOBLPGSOSA-N
MW535.62 g/mol
LogP7.84
Rot. Bonds7

About 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol

3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol (PubChem CID 137102951) has the molecular formula C32H30FN5O2 and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
PubChem CID137102951
Molecular FormulaC32H30FN5O2
Molecular Weight535.62 g/mol
Exact Mass535.24
IUPAC Name3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(O)cc(F)c5)nccc4[nH]3)c2n1)OC1CCCCC1
InChIInChI=1S/C32H30FN5O2/c1-3-19(16-23(4-2)40-24-8-6-5-7-9-24)26-10-11-28-31(36-26)32(38-37-28)29-18-25-27(35-29)12-13-34-30(25)20-14-21(33)17-22(39)15-20/h3-4,10-18,24,35,39H,2,5-9H2,1H3,(H,37,38)/b19-3+,23-16+
InChIKeyYEXJBJVPQWGZBY-JOBLPGSOSA-N
XLogP7.84
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
3-[(2S)-2-amino-3-(2,3-difluorophenyl)propoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 16731841
3-(2-fluorophenyl)-5-[4-[(3R)-piperidin-3-yl]oxy-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 122196351
US10435405, Example 43
CID 134327883
2-[(1-Ethyl-3-methyl-4-pyrazolyl)methyl]-1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 16187798
3-{2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol
CID 16188061
(S)-1-(3-(2-aminoethoxy)phenyl)-3-(5-(3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)pyridin-3-yloxy)propan-2-amine
CID 45481734
(S)-1-(2,6-difluorophenyl)-3-(5-(3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)pyridin-3-yloxy)propan-2-amine
CID 45481735
(S)-1-(3-fluorophenyl)-3-(5-(3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)pyridin-3-yloxy)propan-2-amine
CID 45481736
(S)-1-(5-(3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)pyridin-3-yloxy)-3-(2,3,4-trifluorophenyl)propan-2-amine
CID 45481740
3-(5-methoxy-3-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)phenol
CID 90666126
3-(5-methoxy-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 136199389

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol (CID 137102951) is 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(O)cc(F)c5)nccc4[nH]3)c2n1)OC1CCCCC1.
What is the InChIKey of 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
The InChIKey is YEXJBJVPQWGZBY-JOBLPGSOSA-N. The full InChI is InChI=1S/C32H30FN5O2/c1-3-19(16-23(4-2)40-24-8-6-5-7-9-24)26-10-11-28-31(36-26)32(38-37-28)29-18-25-27(35-29)12-13-34-30(25)20-14-21(33)17-22(39)15-20/h3-4,10-18,24,35,39H,2,5-9H2,1H3,(H,37,38)/b19-3+,23-16+.
What are the key properties of 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol has a molecular weight of 535.62 g/mol, XLogP of 7.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(2E,4E)-5-cyclohexyloxyhepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137102951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).