N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C36H38F3N7 — CID 137087209

About N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137087209) has the molecular formula C36H38F3N7 and a molecular weight of 625.74 g/mol. Its IUPAC name is N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137087209
• Molecular Formula: C36H38F3N7
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.31
• IUPAC Name: N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)[nH]c1C
• InChI: InChI=1S/C36H38F3N7/c1-5-6-30(26-14-28(37)17-29(15-26)41-10-12-45(3)4)31-18-34(42-23(31)2)35-32-16-25(7-8-33(32)43-44-35)27-13-24(19-40-20-27)21-46-11-9-36(38,39)22-46/h5-8,13-20,41-42H,1,9-12,21-22H2,2-4H3,(H,43,44)/b30-6-
• InChIKey: PXLPSTJUHOAWHW-UGSNDAEHSA-N
• XLogP: 7.50
• TPSA: 75.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137087209) is N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)[nH]c1C.

What is the InChIKey of N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is PXLPSTJUHOAWHW-UGSNDAEHSA-N. The full InChI is InChI=1S/C36H38F3N7/c1-5-6-30(26-14-28(37)17-29(15-26)41-10-12-45(3)4)31-18-34(42-23(31)2)35-32-16-25(7-8-33(32)43-44-35)27-13-24(19-40-20-27)21-46-11-9-36(38,39)22-46/h5-8,13-20,41-42H,1,9-12,21-22H2,2-4H3,(H,43,44)/b30-6-.

What are the key properties of N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 625.74 g/mol, XLogP of 7.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137087209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).