3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine

C29H28FN7S — CID 145037212

About 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine

3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145037212) has the molecular formula C29H28FN7S and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145037212
• Molecular Formula: C29H28FN7S
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.21
• IUPAC Name: 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)n[nH]c2cn1)CC1CCNCC1
• InChI: InChI=1S/C29H28FN7S/c1-3-17(11-18-7-9-31-10-8-18)12-19(4-2)22-13-20-23(16-33-22)36-37-28(20)29-34-24-15-32-14-21(27(24)35-29)25-5-6-26(30)38-25/h3-6,12-16,18,31H,1,7-11H2,2H3,(H,34,35)(H,36,37)/b17-12+,19-4+
• InChIKey: IFPAPZIKJSCEER-MJFARFIBSA-N
• XLogP: 6.67
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	6.67
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 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine (CID 145037212) is 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine is C=C/C(=C\C(=C/C)c1cc2c(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)n[nH]c2cn1)CC1CCNCC1.

What is the InChIKey of 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is IFPAPZIKJSCEER-MJFARFIBSA-N. The full InChI is InChI=1S/C29H28FN7S/c1-3-17(11-18-7-9-31-10-8-18)12-19(4-2)22-13-20-23(16-33-22)36-37-28(20)29-34-24-15-32-14-21(27(24)35-29)25-5-6-26(30)38-25/h3-6,12-16,18,31H,1,7-11H2,2H3,(H,34,35)(H,36,37)/b17-12+,19-4+.

What are the key properties of 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 525.66 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[(2E,4Z)-5-(piperidin-4-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145037212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).