(3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C32H32FN5 — CID 145036793

About (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145036793) has the molecular formula C32H32FN5 and a molecular weight of 505.64 g/mol. Its IUPAC name is (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145036793
• Molecular Formula: C32H32FN5
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.26
• IUPAC Name: (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C=C(/c1ccccn1)c1cc(-c2n[nH]c3cc(F)c(C(/C=C(\C=C)NC(=C)CC)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C32H32FN5/c1-7-13-24(29-14-11-12-15-34-29)25-18-31(36-21(25)6)32-27-17-26(28(33)19-30(27)37-38-32)22(9-3)16-23(10-4)35-20(5)8-2/h7,9-19,35-36H,1,4-5,8H2,2-3,6H3,(H,37,38)/b22-9+,23-16+,24-13+
• InChIKey: SGPOYTXATPFHNI-OAWCGILRSA-N
• XLogP: 8.00
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145036793) is (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C=C(/c1ccccn1)c1cc(-c2n[nH]c3cc(F)c(C(/C=C(\C=C)NC(=C)CC)=C/C)cc23)[nH]c1C.

What is the InChIKey of (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is SGPOYTXATPFHNI-OAWCGILRSA-N. The full InChI is InChI=1S/C32H32FN5/c1-7-13-24(29-14-11-12-15-34-29)25-18-31(36-21(25)6)32-27-17-26(28(33)19-30(27)37-38-32)22(9-3)16-23(10-4)35-20(5)8-2/h7,9-19,35-36H,1,4-5,8H2,2-3,6H3,(H,37,38)/b22-9+,23-16+,24-13+.

What are the key properties of (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 505.64 g/mol, XLogP of 8.00, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145036793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).