N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine

C36H41FN8 — CID 145251256

About N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145251256) has the molecular formula C36H41FN8 and a molecular weight of 604.78 g/mol. Its IUPAC name is N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 145251256
• Molecular Formula: C36H41FN8
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.34
• IUPAC Name: N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CC(C)C)c4)nc23)[nH]c1C
• InChI: InChI=1S/C36H41FN8/c1-8-9-30(25-15-27(37)18-28(16-25)39-12-13-45(6)7)31-19-34(41-24(31)5)36-35-33(43-44-36)11-10-32(42-35)26-17-29(21-38-20-26)40-23(4)14-22(2)3/h8-11,15-22,39-41H,1,4,12-14H2,2-3,5-7H3,(H,43,44)/b30-9-
• InChIKey: FGSYYLAWGJJLJK-LZWSGYTISA-N
• XLogP: 8.03
• TPSA: 97.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 145251256) is N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CC(C)C)c4)nc23)[nH]c1C.

What is the InChIKey of N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is FGSYYLAWGJJLJK-LZWSGYTISA-N. The full InChI is InChI=1S/C36H41FN8/c1-8-9-30(25-15-27(37)18-28(16-25)39-12-13-45(6)7)31-19-34(41-24(31)5)36-35-33(43-44-36)11-10-32(42-35)26-17-29(21-38-20-26)40-23(4)14-22(2)3/h8-11,15-22,39-41H,1,4,12-14H2,2-3,5-7H3,(H,43,44)/b30-9-.

What are the key properties of N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 604.78 g/mol, XLogP of 8.03, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145251256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).