3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide

C27H32F2N4O4 — CID 169025904

About 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide

3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 169025904) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
• PubChem CID: 169025904
• Molecular Formula: C27H32F2N4O4
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.24
• IUPAC Name: 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
• SMILES: C=CC(C)N1CN([C@H](C)C=C)C(=O)c2c(OCCCC)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
• InChI: InChI=1S/C27H32F2N4O4/c1-6-9-12-37-25-23-27(36)31(17(4)7-2)16-33(18(5)8-3)32(23)15-21(24(25)34)26(35)30-14-19-10-11-20(28)13-22(19)29/h7-8,10-11,13,15,17-18H,2-3,6,9,12,14,16H2,1,4-5H3,(H,30,35)/t17-,18?/m1/s1
• InChIKey: WADODSFHGJCTEO-QNSVNVJESA-N
• XLogP: 3.74
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide?

The IUPAC name of 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide (CID 169025904) is 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide.

What is the SMILES notation for 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide?

The canonical SMILES for 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide is C=CC(C)N1CN([C@H](C)C=C)C(=O)c2c(OCCCC)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21.

What is the InChIKey of 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide?

The InChIKey is WADODSFHGJCTEO-QNSVNVJESA-N. The full InChI is InChI=1S/C27H32F2N4O4/c1-6-9-12-37-25-23-27(36)31(17(4)7-2)16-33(18(5)8-3)32(23)15-21(24(25)34)26(35)30-14-19-10-11-20(28)13-22(19)29/h7-8,10-11,13,15,17-18H,2-3,6,9,12,14,16H2,1,4-5H3,(H,30,35)/t17-,18?/m1/s1.

What are the key properties of 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide?

3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 169025904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).