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

C33H33FN6O — CID 137033941

IUPAC3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(O)cc(F)c5)nccc4[nH]3)n[nH]c2cn1)CNCC1CCCC1
InChIInChI=1S/C33H33FN6O/c1-3-20(17-35-18-21-7-5-6-8-21)11-22(4-2)29-15-27-31(19-37-29)39-40-33(27)30-16-26-28(38-30)9-10-36-32(26)23-12-24(34)14-25(41)13-23/h3-4,9-16,19,21,35,38,41H,1,5-8,17-18H2,2H3,(H,39,40)/b20-11+,22-4+
InChIKeyJDEIILFWMMZISS-NIMYHOJPSA-N
MW548.67 g/mol
LogP7.31
Rot. Bonds9

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

3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol (PubChem CID 137033941) has the molecular formula C33H33FN6O and a molecular weight of 548.67 g/mol. Its IUPAC name is 3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
PubChem CID137033941
Molecular FormulaC33H33FN6O
Molecular Weight548.67 g/mol
Exact Mass548.27
IUPAC Name3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(O)cc(F)c5)nccc4[nH]3)n[nH]c2cn1)CNCC1CCCC1
InChIInChI=1S/C33H33FN6O/c1-3-20(17-35-18-21-7-5-6-8-21)11-22(4-2)29-15-27-31(19-37-29)39-40-33(27)30-16-26-28(38-30)9-10-36-32(26)23-12-24(34)14-25(41)13-23/h3-4,9-16,19,21,35,38,41H,1,5-8,17-18H2,2H3,(H,39,40)/b20-11+,22-4+
InChIKeyJDEIILFWMMZISS-NIMYHOJPSA-N
XLogP7.31
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol (CID 137033941) is 3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]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-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(O)cc(F)c5)nccc4[nH]3)n[nH]c2cn1)CNCC1CCCC1.
What is the InChIKey of 3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
The InChIKey is JDEIILFWMMZISS-NIMYHOJPSA-N. The full InChI is InChI=1S/C33H33FN6O/c1-3-20(17-35-18-21-7-5-6-8-21)11-22(4-2)29-15-27-31(19-37-29)39-40-33(27)30-16-26-28(38-30)9-10-36-32(26)23-12-24(34)14-25(41)13-23/h3-4,9-16,19,21,35,38,41H,1,5-8,17-18H2,2H3,(H,39,40)/b20-11+,22-4+.
What are the key properties of 3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol has a molecular weight of 548.67 g/mol, XLogP of 7.31, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(2E,4E)-5-[(cyclopentylmethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137033941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).