ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C18H17ClF3N5O2 — CID 162514151

About ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 162514151) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• PubChem CID: 162514151
• Molecular Formula: C18H17ClF3N5O2
• Molecular Weight: 427.81 g/mol
• Exact Mass: 427.10
• IUPAC Name: ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• SMILES: CCOC(=O)c1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(Cl)nn2c1
• InChI: InChI=1S/C18H17ClF3N5O2/c1-3-29-16(28)11-6-14-15(25-17(19)26-27(14)8-11)24-9(2)10-4-12(18(20,21)22)7-13(23)5-10/h4-9H,3,23H2,1-2H3,(H,24,25,26)/t9-/m1/s1
• InChIKey: GNIRRZCVXBFMNF-SECBINFHSA-N
• XLogP: 4.33
• TPSA: 94.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.81
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

The IUPAC name of ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 162514151) is ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

What is the SMILES notation for ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

The canonical SMILES for ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(Cl)nn2c1.

What is the InChIKey of ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

The InChIKey is GNIRRZCVXBFMNF-SECBINFHSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-3-29-16(28)11-6-14-15(25-17(19)26-27(14)8-11)24-9(2)10-4-12(18(20,21)22)7-13(23)5-10/h4-9H,3,23H2,1-2H3,(H,24,25,26)/t9-/m1/s1.

What are the key properties of ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 427.81 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 162514151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).