3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine

C23H18FN7S — CID 166866364

About 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine

3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine (PubChem CID 166866364) has the molecular formula C23H18FN7S and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine.

Molecular Properties

• Compound Name: 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine
• PubChem CID: 166866364
• Molecular Formula: C23H18FN7S
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.13
• IUPAC Name: 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine
• SMILES: C=C(N)/C=N/C=C(\C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)c2c1
• InChI: InChI=1S/C23H18FN7S/c1-12(8-26-9-13(2)25)14-3-4-17-15(7-14)22(31-30-17)23-28-18-11-27-10-16(21(18)29-23)19-5-6-20(24)32-19/h3-11H,2,25H2,1H3,(H,28,29)(H,30,31)/b12-8+,26-9+
• InChIKey: ACHIXWQHUJJTSF-YGKOEGCCSA-N
• XLogP: 5.27
• TPSA: 108.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine?

The IUPAC name of 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine (CID 166866364) is 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine.

What is the SMILES notation for 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine?

The canonical SMILES for 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine is C=C(N)/C=N/C=C(\C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)c2c1.

What is the InChIKey of 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine?

The InChIKey is ACHIXWQHUJJTSF-YGKOEGCCSA-N. The full InChI is InChI=1S/C23H18FN7S/c1-12(8-26-9-13(2)25)14-3-4-17-15(7-14)22(31-30-17)23-28-18-11-27-10-16(21(18)29-23)19-5-6-20(24)32-19/h3-11H,2,25H2,1H3,(H,28,29)(H,30,31)/b12-8+,26-9+.

What are the key properties of 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine?

3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine has a molecular weight of 443.51 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]prop-1-enyl]iminoprop-1-en-2-amine is sourced from PubChem (CID 166866364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).