2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide

C30H30ClFN6O4 — CID 171481446

About 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide

2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide (PubChem CID 171481446) has the molecular formula C30H30ClFN6O4 and a molecular weight of 593.06 g/mol. Its IUPAC name is 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide
• PubChem CID: 171481446
• Molecular Formula: C30H30ClFN6O4
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.20
• IUPAC Name: 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide
• SMILES: CC(=O)Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3OCCCN(C)C)cc2Cl)ccn1
• InChI: InChI=1S/C30H30ClFN6O4/c1-19(39)35-28-18-22(11-13-33-28)42-26-10-8-21(17-24(26)31)36-29-23(6-4-12-34-29)30(40)37-25-9-7-20(32)16-27(25)41-15-5-14-38(2)3/h4,6-13,16-18H,5,14-15H2,1-3H3,(H,34,36)(H,37,40)(H,33,35,39)
• InChIKey: MXAFSMNMUUQKPZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide (CID 171481446) is 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide is CC(=O)Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3OCCCN(C)C)cc2Cl)ccn1.

What is the InChIKey of 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide?

The InChIKey is MXAFSMNMUUQKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O4/c1-19(39)35-28-18-22(11-13-33-28)42-26-10-8-21(17-24(26)31)36-29-23(6-4-12-34-29)30(40)37-25-9-7-20(32)16-27(25)41-15-5-14-38(2)3/h4,6-13,16-18H,5,14-15H2,1-3H3,(H,34,36)(H,37,40)(H,33,35,39).

What are the key properties of 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide?

2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide has a molecular weight of 593.06 g/mol, XLogP of 6.35, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-acetamido-4-pyridinyl)oxy]-3-chloroanilino]-N-[2-[3-(dimethylamino)propoxy]-4-fluorophenyl]pyridine-3-carboxamide is sourced from PubChem (CID 171481446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).