N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine

C37H42FN7 — CID 137086946

About N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137086946) has the molecular formula C37H42FN7 and a molecular weight of 603.79 g/mol. Its IUPAC name is N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137086946
• Molecular Formula: C37H42FN7
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.35
• IUPAC Name: N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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(CN5CCCCC5)c4)cc23)[nH]c1C
• InChI: InChI=1S/C37H42FN7/c1-5-9-32(28-17-30(38)20-31(18-28)40-12-15-44(3)4)33-21-36(41-25(33)2)37-34-19-27(10-11-35(34)42-43-37)29-16-26(22-39-23-29)24-45-13-7-6-8-14-45/h5,9-11,16-23,40-41H,1,6-8,12-15,24H2,2-4H3,(H,42,43)/b32-9-
• InChIKey: JIVVEAVOWHSQAJ-RUWJBGHDSA-N
• XLogP: 7.64
• TPSA: 75.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	7.64
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-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137086946) is N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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(CN5CCCCC5)c4)cc23)[nH]c1C.

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

The InChIKey is JIVVEAVOWHSQAJ-RUWJBGHDSA-N. The full InChI is InChI=1S/C37H42FN7/c1-5-9-32(28-17-30(38)20-31(18-28)40-12-15-44(3)4)33-21-36(41-25(33)2)37-34-19-27(10-11-35(34)42-43-37)29-16-26(22-39-23-29)24-45-13-7-6-8-14-45/h5,9-11,16-23,40-41H,1,6-8,12-15,24H2,2-4H3,(H,42,43)/b32-9-.

What are the key properties of N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-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-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 603.79 g/mol, XLogP of 7.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137086946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).