3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

C32H31FN6O — CID 137033718

IUPAC3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(O)cc(F)c5)cncc4[nH]3)n[nH]c2cn1)CN1CCCCC1
InChIInChI=1S/C32H31FN6O/c1-3-20(19-39-8-6-5-7-9-39)10-21(4-2)28-15-26-31(18-35-28)37-38-32(26)29-14-25-27(16-34-17-30(25)36-29)22-11-23(33)13-24(40)12-22/h3-4,10-18,36,40H,1,5-9,19H2,2H3,(H,37,38)/b20-10+,21-4+
InChIKeyIEWGLPBMRMXXPZ-SAPQCOARSA-N
MW534.64 g/mol
LogP7.01
Rot. Bonds7

About 3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (PubChem CID 137033718) has the molecular formula C32H31FN6O and a molecular weight of 534.64 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
PubChem CID137033718
Molecular FormulaC32H31FN6O
Molecular Weight534.64 g/mol
Exact Mass534.25
IUPAC Name3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(O)cc(F)c5)cncc4[nH]3)n[nH]c2cn1)CN1CCCCC1
InChIInChI=1S/C32H31FN6O/c1-3-20(19-39-8-6-5-7-9-39)10-21(4-2)28-15-26-31(18-35-28)37-38-32(26)29-14-25-27(16-34-17-30(25)36-29)22-11-23(33)13-24(40)12-22/h3-4,10-18,36,40H,1,5-9,19H2,2H3,(H,37,38)/b20-10+,21-4+
InChIKeyIEWGLPBMRMXXPZ-SAPQCOARSA-N
XLogP7.01
TPSA93.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 57.01
H-Bond Donors ≤ 53
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-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (CID 137033718) is 3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(O)cc(F)c5)cncc4[nH]3)n[nH]c2cn1)CN1CCCCC1.
What is the InChIKey of 3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?
The InChIKey is IEWGLPBMRMXXPZ-SAPQCOARSA-N. The full InChI is InChI=1S/C32H31FN6O/c1-3-20(19-39-8-6-5-7-9-39)10-21(4-2)28-15-26-31(18-35-28)37-38-32(26)29-14-25-27(16-34-17-30(25)36-29)22-11-23(33)13-24(40)12-22/h3-4,10-18,36,40H,1,5-9,19H2,2H3,(H,37,38)/b20-10+,21-4+.
What are the key properties of 3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?
3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol has a molecular weight of 534.64 g/mol, XLogP of 7.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol is sourced from PubChem (CID 137033718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).