[4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate

C23H32ClN7O2S — CID 176688208

About [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate

[4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate (PubChem CID 176688208) has the molecular formula C23H32ClN7O2S and a molecular weight of 506.08 g/mol. Its IUPAC name is [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate
• PubChem CID: 176688208
• Molecular Formula: C23H32ClN7O2S
• Molecular Weight: 506.08 g/mol
• Exact Mass: 505.20
• IUPAC Name: [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate
• SMILES: CCC1(c2c(C#N)c(Cl)c3cnc(NC4CCN(S)CC4OC(=O)C(N)C(C)C)nn23)CCC1
• InChI: InChI=1S/C23H32ClN7O2S/c1-4-23(7-5-8-23)20-14(10-25)18(24)16-11-27-22(29-31(16)20)28-15-6-9-30(34)12-17(15)33-21(32)19(26)13(2)3/h11,13,15,17,19,34H,4-9,12,26H2,1-3H3,(H,28,29)
• InChIKey: SWSUSOHCGSFWHF-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 121.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.08
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate?

The IUPAC name of [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate (CID 176688208) is [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate?

The canonical SMILES for [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate is CCC1(c2c(C#N)c(Cl)c3cnc(NC4CCN(S)CC4OC(=O)C(N)C(C)C)nn23)CCC1.

What is the InChIKey of [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate?

The InChIKey is SWSUSOHCGSFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O2S/c1-4-23(7-5-8-23)20-14(10-25)18(24)16-11-27-22(29-31(16)20)28-15-6-9-30(34)12-17(15)33-21(32)19(26)13(2)3/h11,13,15,17,19,34H,4-9,12,26H2,1-3H3,(H,28,29).

What are the key properties of [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate?

[4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate has a molecular weight of 506.08 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-chloro-6-cyano-7-(1-ethylcyclobutyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-sulfanylpiperidin-3-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 176688208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).