5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine

C28H24F2N8 — CID 145037607

About 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine

5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine (PubChem CID 145037607) has the molecular formula C28H24F2N8 and a molecular weight of 510.55 g/mol. Its IUPAC name is 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine
• PubChem CID: 145037607
• Molecular Formula: C28H24F2N8
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.21
• IUPAC Name: 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine
• SMILES: [H]/N=C(\c1nc2c(-c3cccc(F)c3)cncc2[nH]1)c1c(N)cnc(-c2cncc(NC(=C)C(C)C)c2)c1F
• InChI: InChI=1S/C28H24F2N8/c1-14(2)15(3)36-19-8-17(9-33-10-19)26-24(30)23(21(31)12-35-26)25(32)28-37-22-13-34-11-20(27(22)38-28)16-5-4-6-18(29)7-16/h4-14,32,36H,3,31H2,1-2H3,(H,37,38)/b32-25-
• InChIKey: ZLSLVTUOXKUQHK-MKCFTUBBSA-N
• XLogP: 5.94
• TPSA: 129.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine?

The IUPAC name of 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine (CID 145037607) is 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine.

What is the SMILES notation for 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine?

The canonical SMILES for 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine is [H]/N=C(\c1nc2c(-c3cccc(F)c3)cncc2[nH]1)c1c(N)cnc(-c2cncc(NC(=C)C(C)C)c2)c1F.

What is the InChIKey of 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine?

The InChIKey is ZLSLVTUOXKUQHK-MKCFTUBBSA-N. The full InChI is InChI=1S/C28H24F2N8/c1-14(2)15(3)36-19-8-17(9-33-10-19)26-24(30)23(21(31)12-35-26)25(32)28-37-22-13-34-11-20(27(22)38-28)16-5-4-6-18(29)7-16/h4-14,32,36H,3,31H2,1-2H3,(H,37,38)/b32-25-.

What are the key properties of 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine?

5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine has a molecular weight of 510.55 g/mol, XLogP of 5.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-6-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]pyridin-3-amine is sourced from PubChem (CID 145037607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).