N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine

C32H34FN5S — CID 145036350

About N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine

N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine (PubChem CID 145036350) has the molecular formula C32H34FN5S and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine
• PubChem CID: 145036350
• Molecular Formula: C32H34FN5S
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc(F)c2n[nH]c(C(=C)Nc3nccc(-c4ccsc4)c3C)c2c1)CN1CCCCC1
• InChI: InChI=1S/C32H34FN5S/c1-5-23(19-38-13-8-7-9-14-38)16-24(6-2)26-17-28-30(36-37-31(28)29(33)18-26)22(4)35-32-21(3)27(10-12-34-32)25-11-15-39-20-25/h5-6,10-12,15-18,20H,1,4,7-9,13-14,19H2,2-3H3,(H,34,35)(H,36,37)/b23-16+,24-6+
• InChIKey: GIMHOLMBCIPOMK-SXZAHZTMSA-N
• XLogP: 8.22
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
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-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine?

The IUPAC name of N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine (CID 145036350) is N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine.

What is the SMILES notation for N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine?

The canonical SMILES for N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine is C=C/C(=C\C(=C/C)c1cc(F)c2n[nH]c(C(=C)Nc3nccc(-c4ccsc4)c3C)c2c1)CN1CCCCC1.

What is the InChIKey of N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine?

The InChIKey is GIMHOLMBCIPOMK-SXZAHZTMSA-N. The full InChI is InChI=1S/C32H34FN5S/c1-5-23(19-38-13-8-7-9-14-38)16-24(6-2)26-17-28-30(36-37-31(28)29(33)18-26)22(4)35-32-21(3)27(10-12-34-32)25-11-15-39-20-25/h5-6,10-12,15-18,20H,1,4,7-9,13-14,19H2,2-3H3,(H,34,35)(H,36,37)/b23-16+,24-6+.

What are the key properties of N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine?

N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine has a molecular weight of 539.72 g/mol, XLogP of 8.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine is sourced from PubChem (CID 145036350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).