N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine

C27H24FN5 — CID 145246884

About N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine

N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine (PubChem CID 145246884) has the molecular formula C27H24FN5 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine
• PubChem CID: 145246884
• Molecular Formula: C27H24FN5
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.20
• IUPAC Name: N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine
• SMILES: C=C/C=C(/c1ccc(F)cc1)c1cc(-c2n[nH]c3cnc(C(=C/C)/N=C/C=C)cc23)[nH]c1C
• InChI: InChI=1S/C27H24FN5/c1-5-8-20(18-9-11-19(28)12-10-18)21-14-25(31-17(21)4)27-22-15-24(23(7-3)29-13-6-2)30-16-26(22)32-33-27/h5-16,31H,1-2H2,3-4H3,(H,32,33)/b20-8-,23-7-,29-13+
• InChIKey: ASUFGZPVAFYNSI-VVENAQIESA-N
• XLogP: 6.64
• TPSA: 69.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

The IUPAC name of N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine (CID 145246884) is N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine.

What is the SMILES notation for N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

The canonical SMILES for N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine is C=C/C=C(/c1ccc(F)cc1)c1cc(-c2n[nH]c3cnc(C(=C/C)/N=C/C=C)cc23)[nH]c1C.

What is the InChIKey of N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

The InChIKey is ASUFGZPVAFYNSI-VVENAQIESA-N. The full InChI is InChI=1S/C27H24FN5/c1-5-8-20(18-9-11-19(28)12-10-18)21-14-25(31-17(21)4)27-22-15-24(23(7-3)29-13-6-2)30-16-26(22)32-33-27/h5-16,31H,1-2H2,3-4H3,(H,32,33)/b20-8-,23-7-,29-13+.

What are the key properties of N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine has a molecular weight of 437.52 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 145246884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).