7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one

C22H17Cl2F5N6O2 — CID 172844861

About 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one

7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one (PubChem CID 172844861) has the molecular formula C22H17Cl2F5N6O2 and a molecular weight of 563.31 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one.

Molecular Properties

• Compound Name: 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one
• PubChem CID: 172844861
• Molecular Formula: C22H17Cl2F5N6O2
• Molecular Weight: 563.31 g/mol
• Exact Mass: 562.07
• IUPAC Name: 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one
• SMILES: C=C(F)C(=O)N1CCN(c2ncnn3c(=O)c(-c4c(N)c(Cl)cc(Cl)c4F)c(C(F)(F)F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C22H17Cl2F5N6O2/c1-9-7-33(20(36)10(2)25)3-4-34(9)19-14-5-11(22(27,28)29)15(21(37)35(14)32-8-31-19)16-17(26)12(23)6-13(24)18(16)30/h5-6,8-9H,2-4,7,30H2,1H3/t9-/m0/s1
• InChIKey: XGYAREMAAPRJCM-VIFPVBQESA-N
• XLogP: 4.32
• TPSA: 96.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.31
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one?

The IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one (CID 172844861) is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one.

What is the SMILES notation for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one?

The canonical SMILES for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one is C=C(F)C(=O)N1CCN(c2ncnn3c(=O)c(-c4c(N)c(Cl)cc(Cl)c4F)c(C(F)(F)F)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one?

The InChIKey is XGYAREMAAPRJCM-VIFPVBQESA-N. The full InChI is InChI=1S/C22H17Cl2F5N6O2/c1-9-7-33(20(36)10(2)25)3-4-34(9)19-14-5-11(22(27,28)29)15(21(37)35(14)32-8-31-19)16-17(26)12(23)6-13(24)18(16)30/h5-6,8-9H,2-4,7,30H2,1H3/t9-/m0/s1.

What are the key properties of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one?

7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one has a molecular weight of 563.31 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)pyrido[2,1-f][1,2,4]triazin-8-one is sourced from PubChem (CID 172844861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).