N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine

C27H25FN8 — CID 137174495

About N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine

N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine (PubChem CID 137174495) has the molecular formula C27H25FN8 and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 137174495
• Molecular Formula: C27H25FN8
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.22
• IUPAC Name: N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine
• SMILES: C=c1[nH]nc(-c2nc3nccc(-c4cccc(F)c4)c3[nH]2)/c1=C/C(=N/C)c1cncc(CNCC)c1
• InChI: InChI=1S/C27H25FN8/c1-4-30-13-17-10-19(15-31-14-17)23(29-3)12-22-16(2)35-36-25(22)27-33-24-21(8-9-32-26(24)34-27)18-6-5-7-20(28)11-18/h5-12,14-15,30,35H,2,4,13H2,1,3H3,(H,32,33,34)/b22-12+,29-23-
• InChIKey: GUAAZXFTEPOVNQ-XIHAGATFSA-N
• XLogP: 2.97
• TPSA: 107.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine?

The IUPAC name of N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine (CID 137174495) is N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine.

What is the SMILES notation for N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine?

The canonical SMILES for N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine is C=c1[nH]nc(-c2nc3nccc(-c4cccc(F)c4)c3[nH]2)/c1=C/C(=N/C)c1cncc(CNCC)c1.

What is the InChIKey of N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine?

The InChIKey is GUAAZXFTEPOVNQ-XIHAGATFSA-N. The full InChI is InChI=1S/C27H25FN8/c1-4-30-13-17-10-19(15-31-14-17)23(29-3)12-22-16(2)35-36-25(22)27-33-24-21(8-9-32-26(24)34-27)18-6-5-7-20(28)11-18/h5-12,14-15,30,35H,2,4,13H2,1,3H3,(H,32,33,34)/b22-12+,29-23-.

What are the key properties of N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine?

N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 480.55 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[C-[(E)-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]methyl]-N-methylcarbonimidoyl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 137174495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).