(2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine

C28H27FN6S — CID 145308559

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

(2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine (PubChem CID 145308559) has the molecular formula C28H27FN6S and a molecular weight of 498.63 g/mol. Its IUPAC name is (2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine
• PubChem CID: 145308559
• Molecular Formula: C28H27FN6S
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.20
• IUPAC Name: (2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine
• SMILES: C/C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)c2c1)CN(C)C
• InChI: InChI=1S/C28H27FN6S/c1-5-7-17(16-35(3)4)12-18(6-2)19-8-9-22-20(13-19)27(34-33-22)28-31-23-15-30-14-21(26(23)32-28)24-10-11-25(29)36-24/h5-15H,16H2,1-4H3,(H,31,32)(H,33,34)/b7-5+,17-12+,18-6+
• InChIKey: BQAWZPRJHSVETA-ZWQHTHCWSA-N
• XLogP: 6.84
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	6.84
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 (2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine (CID 145308559) is (2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine.

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

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

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

The InChIKey is BQAWZPRJHSVETA-ZWQHTHCWSA-N. The full InChI is InChI=1S/C28H27FN6S/c1-5-7-17(16-35(3)4)12-18(6-2)19-8-9-22-20(13-19)27(34-33-22)28-31-23-15-30-14-21(26(23)32-28)24-10-11-25(29)36-24/h5-15H,16H2,1-4H3,(H,31,32)(H,33,34)/b7-5+,17-12+,18-6+.

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

(2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine has a molecular weight of 498.63 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-4-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethyl-2-[(E)-prop-1-enyl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145308559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).