2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C23H23ClF2N10 — CID 118253536

About 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 118253536) has the molecular formula C23H23ClF2N10 and a molecular weight of 512.96 g/mol. Its IUPAC name is 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 118253536
• Molecular Formula: C23H23ClF2N10
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.18
• IUPAC Name: 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN(CCC(F)F)CC2)c1
• InChI: InChI=1S/C23H23ClF2N10/c24-20-17(9-14(11-27)10-18(20)35-7-5-34(6-8-35)4-3-19(25)26)31-23-32-21(30-15-1-2-15)22-29-13-16(12-28)36(22)33-23/h9-10,13,15,19H,1-8H2,(H2,30,31,32,33)
• InChIKey: IINWNIFYCOQMES-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 121.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The IUPAC name of 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 118253536) is 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

What is the SMILES notation for 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The canonical SMILES for 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CCN(CCC(F)F)CC2)c1.

What is the InChIKey of 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The InChIKey is IINWNIFYCOQMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N10/c24-20-17(9-14(11-27)10-18(20)35-7-5-34(6-8-35)4-3-19(25)26)31-23-32-21(30-15-1-2-15)22-29-13-16(12-28)36(22)33-23/h9-10,13,15,19H,1-8H2,(H2,30,31,32,33).

What are the key properties of 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 512.96 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 118253536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).