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

C31H32F2N4O4 — CID 164590529

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

1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 164590529) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is 1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

• Compound Name: 1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
• PubChem CID: 164590529
• Molecular Formula: C31H32F2N4O4
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.24
• IUPAC Name: 1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
• SMILES: C=CC(C)N1CN(C(C)(C)C=C)C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
• InChI: InChI=1S/C31H32F2N4O4/c1-6-20(3)37-19-35(31(4,5)7-2)30(40)26-28(41-18-21-11-9-8-10-12-21)27(38)24(17-36(26)37)29(39)34-16-22-13-14-23(32)15-25(22)33/h6-15,17,20H,1-2,16,18-19H2,3-5H3,(H,34,39)
• InChIKey: ULTUXSGYAMFTEJ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide (CID 164590529) is 1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide.

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

The canonical SMILES for 1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide is C=CC(C)N1CN(C(C)(C)C=C)C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21.

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

The InChIKey is ULTUXSGYAMFTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-6-20(3)37-19-35(31(4,5)7-2)30(40)26-28(41-18-21-11-9-8-10-12-21)27(38)24(17-36(26)37)29(39)34-16-22-13-14-23(32)15-25(22)33/h6-15,17,20H,1-2,16,18-19H2,3-5H3,(H,34,39).

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

1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 164590529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).