2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide

C28H26ClF2N5O4 — CID 162598085

About 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide

2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide (PubChem CID 162598085) has the molecular formula C28H26ClF2N5O4 and a molecular weight of 570.00 g/mol. Its IUPAC name is 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
• PubChem CID: 162598085
• Molecular Formula: C28H26ClF2N5O4
• Molecular Weight: 570.00 g/mol
• Exact Mass: 569.16
• IUPAC Name: 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide
• SMILES: CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C(N)=CC(=O)C(F)F)cc1=O
• InChI: InChI=1S/C28H26ClF2N5O4/c1-4-23(28(39)33-17-6-8-22-15(9-17)13-35(2)34-22)36-14-25(40-3)20(11-26(36)38)19-10-16(29)5-7-18(19)21(32)12-24(37)27(30)31/h5-14,23,27H,4,32H2,1-3H3,(H,33,39)
• InChIKey: NPPAFLFGHAECNE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.00
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?

The IUPAC name of 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide (CID 162598085) is 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide.

What is the SMILES notation for 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?

The canonical SMILES for 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide is CCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C(N)=CC(=O)C(F)F)cc1=O.

What is the InChIKey of 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?

The InChIKey is NPPAFLFGHAECNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O4/c1-4-23(28(39)33-17-6-8-22-15(9-17)13-35(2)34-22)36-14-25(40-3)20(11-26(36)38)19-10-16(29)5-7-18(19)21(32)12-24(37)27(30)31/h5-14,23,27H,4,32H2,1-3H3,(H,33,39).

What are the key properties of 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide?

2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide has a molecular weight of 570.00 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1-amino-4,4-difluoro-3-oxobut-1-enyl)-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(2-methylindazol-5-yl)butanamide is sourced from PubChem (CID 162598085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).