N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide

C28H25FN8O — CID 145244979

About N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide

N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide (PubChem CID 145244979) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide
• PubChem CID: 145244979
• Molecular Formula: C28H25FN8O
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide
• SMILES: C=N/C=C(\C=C(/C)NC(=O)C(C)C)c1ccc2[nH]nc(-c3nc4c(-c5ccccc5F)nccc4[nH]3)c2n1
• InChI: InChI=1S/C28H25FN8O/c1-15(2)28(38)32-16(3)13-17(14-30-4)20-9-10-22-25(33-20)26(37-36-22)27-34-21-11-12-31-23(24(21)35-27)18-7-5-6-8-19(18)29/h5-15H,4H2,1-3H3,(H,32,38)(H,34,35)(H,36,37)/b16-13+,17-14+
• InChIKey: IPRCSNGEPTTWOL-DISAMGIASA-N
• XLogP: 5.42
• TPSA: 124.60 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	508.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide?

The IUPAC name of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide (CID 145244979) is N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide is C=N/C=C(\C=C(/C)NC(=O)C(C)C)c1ccc2[nH]nc(-c3nc4c(-c5ccccc5F)nccc4[nH]3)c2n1.

What is the InChIKey of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide?

The InChIKey is IPRCSNGEPTTWOL-DISAMGIASA-N. The full InChI is InChI=1S/C28H25FN8O/c1-15(2)28(38)32-16(3)13-17(14-30-4)20-9-10-22-25(33-20)26(37-36-22)27-34-21-11-12-31-23(24(21)35-27)18-7-5-6-8-19(18)29/h5-15H,4H2,1-3H3,(H,32,38)(H,34,35)(H,36,37)/b16-13+,17-14+.

What are the key properties of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide?

N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide has a molecular weight of 508.56 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(methylideneamino)penta-2,4-dien-2-yl]-2-methylpropanamide is sourced from PubChem (CID 145244979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).