1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H26ClFN4O4 — CID 167283453

About 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 167283453) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 167283453
• Molecular Formula: C26H26ClFN4O4
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: C=C[C@H](CC)N1CN([C@@H](c2ccccn2)c2ccc(F)c(Cl)c2OCC)n2ccc(=O)c(O)c2C1=O
• InChI: InChI=1S/C26H26ClFN4O4/c1-4-16(5-2)30-15-32(31-14-12-20(33)24(34)23(31)26(30)35)22(19-9-7-8-13-29-19)17-10-11-18(28)21(27)25(17)36-6-3/h4,7-14,16,22,34H,1,5-6,15H2,2-3H3/t16-,22-/m1/s1
• InChIKey: AUPCVRJHODQYCP-OPAMFIHVSA-N
• XLogP: 4.25
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 167283453) is 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is C=C[C@H](CC)N1CN([C@@H](c2ccccn2)c2ccc(F)c(Cl)c2OCC)n2ccc(=O)c(O)c2C1=O.

What is the InChIKey of 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is AUPCVRJHODQYCP-OPAMFIHVSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-4-16(5-2)30-15-32(31-14-12-20(33)24(34)23(31)26(30)35)22(19-9-7-8-13-29-19)17-10-11-18(28)21(27)25(17)36-6-3/h4,7-14,16,22,34H,1,5-6,15H2,2-3H3/t16-,22-/m1/s1.

What are the key properties of 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 512.97 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-(3-chloro-2-ethoxy-4-fluorophenyl)-pyridin-2-ylmethyl]-5-hydroxy-3-[(3S)-pent-1-en-3-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 167283453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).