(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine

C29H28FN7S — CID 145037631

About (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145037631) has the molecular formula C29H28FN7S and a molecular weight of 525.66 g/mol. Its IUPAC name is (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145037631
• Molecular Formula: C29H28FN7S
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.21
• IUPAC Name: (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3nc4c(-c5cccs5)cncc4[nH]3)c2c1F)NC(=C)CC(C)C
• InChI: InChI=1S/C29H28FN7S/c1-6-18(12-19(7-2)33-17(5)11-16(3)4)26-25(30)24-21(15-32-26)36-37-28(24)29-34-22-14-31-13-20(27(22)35-29)23-9-8-10-38-23/h6-10,12-16,33H,2,5,11H2,1,3-4H3,(H,34,35)(H,36,37)/b18-6+,19-12+
• InChIKey: SCCOZENTPCJTRM-GCZFZLCMSA-N
• XLogP: 7.39
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145037631) is (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3nc4c(-c5cccs5)cncc4[nH]3)c2c1F)NC(=C)CC(C)C.

What is the InChIKey of (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The InChIKey is SCCOZENTPCJTRM-GCZFZLCMSA-N. The full InChI is InChI=1S/C29H28FN7S/c1-6-18(12-19(7-2)33-17(5)11-16(3)4)26-25(30)24-21(15-32-26)36-37-28(24)29-34-22-14-31-13-20(27(22)35-29)23-9-8-10-38-23/h6-10,12-16,33H,2,5,11H2,1,3-4H3,(H,34,35)(H,36,37)/b18-6+,19-12+.

What are the key properties of (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 525.66 g/mol, XLogP of 7.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[4-fluoro-3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145037631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).