(3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine

C29H27FN6S — CID 145034648

About (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145034648) has the molecular formula C29H27FN6S and a molecular weight of 510.64 g/mol. Its IUPAC name is (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145034648
• Molecular Formula: C29H27FN6S
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.20
• IUPAC Name: (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3nc4c(-c5ccsc5)nccc4[nH]3)n[nH]c2cc1F)NC(=C)C(C)C
• InChI: InChI=1S/C29H27FN6S/c1-6-18(12-20(7-2)32-17(5)16(3)4)21-13-22-25(14-23(21)30)35-36-27(22)29-33-24-8-10-31-26(28(24)34-29)19-9-11-37-15-19/h6-16,32H,2,5H2,1,3-4H3,(H,33,34)(H,35,36)/b18-6+,20-12+
• InChIKey: VSPYVXAOZDNJRT-JFRUXSTESA-N
• XLogP: 7.60
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	7.60
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 (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145034648) is (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3nc4c(-c5ccsc5)nccc4[nH]3)n[nH]c2cc1F)NC(=C)C(C)C.

What is the InChIKey of (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The InChIKey is VSPYVXAOZDNJRT-JFRUXSTESA-N. The full InChI is InChI=1S/C29H27FN6S/c1-6-18(12-20(7-2)32-17(5)16(3)4)21-13-22-25(14-23(21)30)35-36-27(22)29-33-24-8-10-31-26(28(24)34-29)19-9-11-37-15-19/h6-16,32H,2,5H2,1,3-4H3,(H,33,34)(H,35,36)/b18-6+,20-12+.

What are the key properties of (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 510.64 g/mol, XLogP of 7.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[6-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(3-methylbut-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145034648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).