(3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide

C29H29F3N4O4 — CID 164590657

About (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide

(3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide (PubChem CID 164590657) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide.

Molecular Properties

• Compound Name: (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide
• PubChem CID: 164590657
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide
• SMILES: CCC1/C=C\C(C)N(C)C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2N1
• InChI: InChI=1S/C29H29F3N4O4/c1-4-20-11-10-17(2)35(3)29(39)25-27(40-16-18-8-6-5-7-9-18)26(37)22(15-36(25)34-20)28(38)33-14-21-23(31)12-19(30)13-24(21)32/h5-13,15,17,20,34H,4,14,16H2,1-3H3,(H,33,38)/b11-10-
• InChIKey: LRDAVIQLUSBMJH-KHPPLWFESA-N
• XLogP: 4.13
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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 (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide?

The IUPAC name of (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide (CID 164590657) is (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide.

What is the SMILES notation for (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide?

The canonical SMILES for (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide is CCC1/C=C\C(C)N(C)C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2N1.

What is the InChIKey of (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide?

The InChIKey is LRDAVIQLUSBMJH-KHPPLWFESA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-4-20-11-10-17(2)35(3)29(39)25-27(40-16-18-8-6-5-7-9-18)26(37)22(15-36(25)34-20)28(38)33-14-21-23(31)12-19(30)13-24(21)32/h5-13,15,17,20,34H,4,14,16H2,1-3H3,(H,33,38)/b11-10-.

What are the key properties of (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide?

(3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-2-ethyl-5,6-dimethyl-7,9-dioxo-8-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,5-dihydro-1H-pyrido[1,2-b][1,2,5]triazonine-10-carboxamide is sourced from PubChem (CID 164590657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).