3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C22H25F3IN9O3 — CID 89369143

IUPAC3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCn4cc(C(F)(F)F)ccc4=O)CC3)N2)nc1CI
InChIInChI=1S/C22H25F3IN9O3/c23-22(24,25)12-1-2-14(36)35(10-12)6-3-15(37)34-7-4-21(5-8-34)11-29-20(33-21)32-19(38)16-18(28)31-17(27)13(9-26)30-16/h1-2,10H,3-9,11H2,(H4,27,28,31)(H2,29,32,33,38)
InChIKeyQDFDHEZJUBRPQO-UHFFFAOYSA-N
MW647.40 g/mol
LogP0.90
Rot. Bonds5

About 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 89369143) has the molecular formula C22H25F3IN9O3 and a molecular weight of 647.40 g/mol. Its IUPAC name is 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID89369143
Molecular FormulaC22H25F3IN9O3
Molecular Weight647.40 g/mol
Exact Mass647.11
IUPAC Name3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCn4cc(C(F)(F)F)ccc4=O)CC3)N2)nc1CI
InChIInChI=1S/C22H25F3IN9O3/c23-22(24,25)12-1-2-14(36)35(10-12)6-3-15(37)34-7-4-21(5-8-34)11-29-20(33-21)32-19(38)16-18(28)31-17(27)13(9-26)30-16/h1-2,10H,3-9,11H2,(H4,27,28,31)(H2,29,32,33,38)
InChIKeyQDFDHEZJUBRPQO-UHFFFAOYSA-N
XLogP0.90
TPSA173.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.40
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 89369143) is 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCn4cc(C(F)(F)F)ccc4=O)CC3)N2)nc1CI.
What is the InChIKey of 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is QDFDHEZJUBRPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3IN9O3/c23-22(24,25)12-1-2-14(36)35(10-12)6-3-15(37)34-7-4-21(5-8-34)11-29-20(33-21)32-19(38)16-18(28)31-17(27)13(9-26)30-16/h1-2,10H,3-9,11H2,(H4,27,28,31)(H2,29,32,33,38).
What are the key properties of 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 647.40 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-(iodomethyl)-N-[8-[3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 89369143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).