3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide

C27H32F5N7O4S — CID 143561813

IUPAC3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide
SMILESCCC(F)(F)c1ccc(CNC=O)cc1.NCc1ncc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc1N
InChIInChI=1S/C16H19F3N6O3S.C11H13F2NO/c17-16(18,19)28-11-1-3-12(4-2-11)29(26,27)25-7-5-24(6-8-25)14-10-22-13(9-20)15(21)23-14;1-2-11(12,13)10-5-3-9(4-6-10)7-14-8-15/h1-4,10H,5-9,20H2,(H2,21,23);3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyCUIOMXVSQZOUMB-UHFFFAOYSA-N
MW645.66 g/mol
LogP3.36
Rot. Bonds10

About 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide

3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide (PubChem CID 143561813) has the molecular formula C27H32F5N7O4S and a molecular weight of 645.66 g/mol. Its IUPAC name is 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide.

Molecular Properties

Compound Name3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide
PubChem CID143561813
Molecular FormulaC27H32F5N7O4S
Molecular Weight645.66 g/mol
Exact Mass645.22
IUPAC Name3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide
SMILESCCC(F)(F)c1ccc(CNC=O)cc1.NCc1ncc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc1N
InChIInChI=1S/C16H19F3N6O3S.C11H13F2NO/c17-16(18,19)28-11-1-3-12(4-2-11)29(26,27)25-7-5-24(6-8-25)14-10-22-13(9-20)15(21)23-14;1-2-11(12,13)10-5-3-9(4-6-10)7-14-8-15/h1-4,10H,5-9,20H2,(H2,21,23);3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyCUIOMXVSQZOUMB-UHFFFAOYSA-N
XLogP3.36
TPSA156.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.66
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide?
The IUPAC name of 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide (CID 143561813) is 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide.
What is the SMILES notation for 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide?
The canonical SMILES for 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide is CCC(F)(F)c1ccc(CNC=O)cc1.NCc1ncc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc1N.
What is the InChIKey of 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide?
The InChIKey is CUIOMXVSQZOUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O3S.C11H13F2NO/c17-16(18,19)28-11-1-3-12(4-2-11)29(26,27)25-7-5-24(6-8-25)14-10-22-13(9-20)15(21)23-14;1-2-11(12,13)10-5-3-9(4-6-10)7-14-8-15/h1-4,10H,5-9,20H2,(H2,21,23);3-6,8H,2,7H2,1H3,(H,14,15).
What are the key properties of 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide?
3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide has a molecular weight of 645.66 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazin-2-amine;N-[[4-(1,1-difluoropropyl)phenyl]methyl]formamide is sourced from PubChem (CID 143561813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).