3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine

C31H31N7 — CID 137033228

About 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine

3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137033228) has the molecular formula C31H31N7 and a molecular weight of 501.64 g/mol. Its IUPAC name is 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137033228
• Molecular Formula: C31H31N7
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.26
• IUPAC Name: 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C=C(/c1ccncc1)c1cc(-c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)nc23)[nH]c1C
• InChI: InChI=1S/C31H31N7/c1-3-7-25(23-10-12-32-13-11-23)26-17-29(34-21(26)2)31-30-28(36-37-31)9-8-27(35-30)24-16-22(18-33-19-24)20-38-14-5-4-6-15-38/h3,7-13,16-19,34H,1,4-6,14-15,20H2,2H3,(H,36,37)/b25-7-
• InChIKey: SFBIUIOQTOWNGY-ONAMSPKSSA-N
• XLogP: 6.32
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	6.32
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 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (CID 137033228) is 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine is C=C/C=C(/c1ccncc1)c1cc(-c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)nc23)[nH]c1C.

What is the InChIKey of 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is SFBIUIOQTOWNGY-ONAMSPKSSA-N. The full InChI is InChI=1S/C31H31N7/c1-3-7-25(23-10-12-32-13-11-23)26-17-29(34-21(26)2)31-30-28(36-37-31)9-8-27(35-30)24-16-22(18-33-19-24)20-38-14-5-4-6-15-38/h3,7-13,16-19,34H,1,4-6,14-15,20H2,2H3,(H,36,37)/b25-7-.

What are the key properties of 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?

3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 501.64 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137033228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).