4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile

C18H13ClF2N8O — CID 123152808

About 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile (PubChem CID 123152808) has the molecular formula C18H13ClF2N8O and a molecular weight of 430.81 g/mol. Its IUPAC name is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile
• PubChem CID: 123152808
• Molecular Formula: C18H13ClF2N8O
• Molecular Weight: 430.81 g/mol
• Exact Mass: 430.09
• IUPAC Name: 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C(F)(F)CO)c3Cl)nn12
• InChI: InChI=1S/C18H13ClF2N8O/c1-23-13-7-24-16-15(25-10-2-3-10)27-17(28-29(13)16)26-12-5-9(6-22)4-11(14(12)19)18(20,21)8-30/h4-5,7,10,30H,2-3,8H2,(H2,25,26,27,28)
• InChIKey: DFBVPULSENYWML-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 115.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.81
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile?

The IUPAC name of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile (CID 123152808) is 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile.

What is the SMILES notation for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile?

The canonical SMILES for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C(F)(F)CO)c3Cl)nn12.

What is the InChIKey of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile?

The InChIKey is DFBVPULSENYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N8O/c1-23-13-7-24-16-15(25-10-2-3-10)27-17(28-29(13)16)26-12-5-9(6-22)4-11(14(12)19)18(20,21)8-30/h4-5,7,10,30H,2-3,8H2,(H2,25,26,27,28).

What are the key properties of 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile?

4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile has a molecular weight of 430.81 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1,1-difluoro-2-hydroxyethyl)benzonitrile is sourced from PubChem (CID 123152808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).