N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine

C22H28F3N9O2S — CID 168812742

About N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine

N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine (PubChem CID 168812742) has the molecular formula C22H28F3N9O2S and a molecular weight of 539.59 g/mol. Its IUPAC name is N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine.

Molecular Properties

• Compound Name: N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine
• PubChem CID: 168812742
• Molecular Formula: C22H28F3N9O2S
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.20
• IUPAC Name: N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine
• SMILES: [H]/N=C/c1cc(C2CN(S(=O)(=O)c3cnn(C)n3)CCN2CCC(F)(F)F)c(C)cc1Nc1cnn(C)c1
• InChI: InChI=1S/C22H28F3N9O2S/c1-15-8-19(29-17-11-27-31(2)13-17)16(10-26)9-18(15)20-14-34(7-6-33(20)5-4-22(23,24)25)37(35,36)21-12-28-32(3)30-21/h8-13,20,26,29H,4-7,14H2,1-3H3/b26-10+
• InChIKey: SRTXBZCDUFAUCH-NSKAYECMSA-N
• XLogP: 2.60
• TPSA: 125.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine?

The IUPAC name of N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine (CID 168812742) is N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine.

What is the SMILES notation for N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine?

The canonical SMILES for N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine is [H]/N=C/c1cc(C2CN(S(=O)(=O)c3cnn(C)n3)CCN2CCC(F)(F)F)c(C)cc1Nc1cnn(C)c1.

What is the InChIKey of N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine?

The InChIKey is SRTXBZCDUFAUCH-NSKAYECMSA-N. The full InChI is InChI=1S/C22H28F3N9O2S/c1-15-8-19(29-17-11-27-31(2)13-17)16(10-26)9-18(15)20-14-34(7-6-33(20)5-4-22(23,24)25)37(35,36)21-12-28-32(3)30-21/h8-13,20,26,29H,4-7,14H2,1-3H3/b26-10+.

What are the key properties of N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine?

N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine has a molecular weight of 539.59 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]phenyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 168812742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).