3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C21H25ClF3N9O3 — CID 89136540

IUPAC3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C/C(=C\C=C(/N)OCC(F)(F)F)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
InChIInChI=1S/C21H25ClF3N9O3/c1-2-11(3-4-12(26)37-10-21(23,24)25)18(36)34-7-5-20(6-8-34)9-29-19(33-20)32-17(35)13-15(27)31-16(28)14(22)30-13/h2-4H,1,5-10,26H2,(H4,27,28,31)(H2,29,32,33,35)/b11-3+,12-4+
InChIKeyMYZAJEWCAPJXDO-HMMKTVFPSA-N
MW543.94 g/mol
LogP0.84
Rot. Bonds6

About 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89136540) has the molecular formula C21H25ClF3N9O3 and a molecular weight of 543.94 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID89136540
Molecular FormulaC21H25ClF3N9O3
Molecular Weight543.94 g/mol
Exact Mass543.17
IUPAC Name3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C/C(=C\C=C(/N)OCC(F)(F)F)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
InChIInChI=1S/C21H25ClF3N9O3/c1-2-11(3-4-12(26)37-10-21(23,24)25)18(36)34-7-5-20(6-8-34)9-29-19(33-20)32-17(35)13-15(27)31-16(28)14(22)30-13/h2-4H,1,5-10,26H2,(H4,27,28,31)(H2,29,32,33,35)/b11-3+,12-4+
InChIKeyMYZAJEWCAPJXDO-HMMKTVFPSA-N
XLogP0.84
TPSA186.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.94
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89136540) is 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=C/C(=C\C=C(/N)OCC(F)(F)F)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.
What is the InChIKey of 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is MYZAJEWCAPJXDO-HMMKTVFPSA-N. The full InChI is InChI=1S/C21H25ClF3N9O3/c1-2-11(3-4-12(26)37-10-21(23,24)25)18(36)34-7-5-20(6-8-34)9-29-19(33-20)32-17(35)13-15(27)31-16(28)14(22)30-13/h2-4H,1,5-10,26H2,(H4,27,28,31)(H2,29,32,33,35)/b11-3+,12-4+.
What are the key properties of 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 543.94 g/mol, XLogP of 0.84, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[(2E,4E)-5-amino-2-ethenyl-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89136540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).