ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine

C37H44FN5 — CID 145246956

About ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine

ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145246956) has the molecular formula C37H44FN5 and a molecular weight of 577.79 g/mol. Its IUPAC name is ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145246956
• Molecular Formula: C37H44FN5
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.36
• IUPAC Name: ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c3cnc(C(/C=C(\C=C)CCCN4CCCC4)=C/C)cc23)[nH]c1C.CC
• InChI: InChI=1S/C35H38FN5.C2H6/c1-5-12-29(27-14-10-15-28(36)20-27)30-21-33(38-24(30)4)35-31-22-32(37-23-34(31)39-40-35)26(7-3)19-25(6-2)13-11-18-41-16-8-9-17-41;1-2/h5-7,10,12,14-15,19-23,38H,1-2,8-9,11,13,16-18H2,3-4H3,(H,39,40);1-2H3/b25-19+,26-7+,29-12-
• InChIKey: FHGPWSSHVBENCD-XDVXJQGNSA-N
• XLogP: 9.44
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 145246956) is ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c3cnc(C(/C=C(\C=C)CCCN4CCCC4)=C/C)cc23)[nH]c1C.CC.

What is the InChIKey of ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is FHGPWSSHVBENCD-XDVXJQGNSA-N. The full InChI is InChI=1S/C35H38FN5.C2H6/c1-5-12-29(27-14-10-15-28(36)20-27)30-21-33(38-24(30)4)35-31-22-32(37-23-34(31)39-40-35)26(7-3)19-25(6-2)13-11-18-41-16-8-9-17-41;1-2/h5-7,10,12,14-15,19-23,38H,1-2,8-9,11,13,16-18H2,3-4H3,(H,39,40);1-2H3/b25-19+,26-7+,29-12-;.

What are the key properties of ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 577.79 g/mol, XLogP of 9.44, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145246956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).