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

C21H23F3IN9O3 — CID 88895361

IUPAC3,5-diamino-6-iodo-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)nc1I
InChIInChI=1S/C21H23F3IN9O3/c22-21(23,24)11-1-2-12(35)34(9-11)6-3-13(36)33-7-4-20(5-8-33)10-28-19(32-20)31-18(37)14-16(26)30-17(27)15(25)29-14/h1-2,9H,3-8,10H2,(H4,26,27,30)(H2,28,31,32,37)
InChIKeyGYYRWNXLOVHTHS-UHFFFAOYSA-N
MW633.37 g/mol
LogP0.57
Rot. Bonds4

About 3,5-diamino-6-iodo-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-iodo-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 88895361) has the molecular formula C21H23F3IN9O3 and a molecular weight of 633.37 g/mol. Its IUPAC name is 3,5-diamino-6-iodo-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-iodo-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 CID88895361
Molecular FormulaC21H23F3IN9O3
Molecular Weight633.37 g/mol
Exact Mass633.09
IUPAC Name3,5-diamino-6-iodo-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)nc1I
InChIInChI=1S/C21H23F3IN9O3/c22-21(23,24)11-1-2-12(35)34(9-11)6-3-13(36)33-7-4-20(5-8-33)10-28-19(32-20)31-18(37)14-16(26)30-17(27)15(25)29-14/h1-2,9H,3-8,10H2,(H4,26,27,30)(H2,28,31,32,37)
InChIKeyGYYRWNXLOVHTHS-UHFFFAOYSA-N
XLogP0.57
TPSA173.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.37
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-iodo-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-iodo-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 88895361) is 3,5-diamino-6-iodo-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-iodo-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-iodo-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)nc1I.
What is the InChIKey of 3,5-diamino-6-iodo-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 GYYRWNXLOVHTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3IN9O3/c22-21(23,24)11-1-2-12(35)34(9-11)6-3-13(36)33-7-4-20(5-8-33)10-28-19(32-20)31-18(37)14-16(26)30-17(27)15(25)29-14/h1-2,9H,3-8,10H2,(H4,26,27,30)(H2,28,31,32,37).
What are the key properties of 3,5-diamino-6-iodo-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-iodo-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 633.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-iodo-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 88895361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).