3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one

C19H16ClFN4O3 — CID 146296471

About 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one

3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 146296471) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one
• PubChem CID: 146296471
• Molecular Formula: C19H16ClFN4O3
• Molecular Weight: 402.81 g/mol
• Exact Mass: 402.09
• IUPAC Name: 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one
• SMILES: CC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc([N+](=O)[O-])c1
• InChI: InChI=1S/C19H16ClFN4O3/c1-10(2)18-16(23-12-5-6-22-17(8-12)25(27)28)9-14(19(26)24-18)13-7-11(20)3-4-15(13)21/h3-10H,1-2H3,(H,22,23)(H,24,26)
• InChIKey: PTAPPDLLEYEHQL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 100.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.81
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one?

The IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one (CID 146296471) is 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one.

What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one?

The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one is CC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc([N+](=O)[O-])c1.

What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one?

The InChIKey is PTAPPDLLEYEHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c1-10(2)18-16(23-12-5-6-22-17(8-12)25(27)28)9-14(19(26)24-18)13-7-11(20)3-4-15(13)21/h3-10H,1-2H3,(H,22,23)(H,24,26).

What are the key properties of 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one?

3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 402.81 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-fluorophenyl)-5-[(2-nitro-4-pyridinyl)amino]-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 146296471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).