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

C21H23ClF3N9O3 — CID 58447403

IUPAC3,5-diamino-6-chloro-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)nc1Cl
InChIInChI=1S/C21H23ClF3N9O3/c22-15-17(27)30-16(26)14(29-15)18(37)31-19-28-10-20(32-19)4-7-33(8-5-20)13(36)3-6-34-9-11(21(23,24)25)1-2-12(34)35/h1-2,9H,3-8,10H2,(H4,26,27,30)(H2,28,31,32,37)
InChIKeyDDYNREYXVUEJTA-UHFFFAOYSA-N
MW541.92 g/mol
LogP0.62
Rot. Bonds4

About 3,5-diamino-6-chloro-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-chloro-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 58447403) has the molecular formula C21H23ClF3N9O3 and a molecular weight of 541.92 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-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-chloro-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 CID58447403
Molecular FormulaC21H23ClF3N9O3
Molecular Weight541.92 g/mol
Exact Mass541.16
IUPAC Name3,5-diamino-6-chloro-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)nc1Cl
InChIInChI=1S/C21H23ClF3N9O3/c22-15-17(27)30-16(26)14(29-15)18(37)31-19-28-10-20(32-19)4-7-33(8-5-20)13(36)3-6-34-9-11(21(23,24)25)1-2-12(34)35/h1-2,9H,3-8,10H2,(H4,26,27,30)(H2,28,31,32,37)
InChIKeyDDYNREYXVUEJTA-UHFFFAOYSA-N
XLogP0.62
TPSA173.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.92
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-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-chloro-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 58447403) is 3,5-diamino-6-chloro-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-chloro-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-chloro-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)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-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 DDYNREYXVUEJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N9O3/c22-15-17(27)30-16(26)14(29-15)18(37)31-19-28-10-20(32-19)4-7-33(8-5-20)13(36)3-6-34-9-11(21(23,24)25)1-2-12(34)35/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-chloro-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-chloro-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 541.92 g/mol, XLogP of 0.62, 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-chloro-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 58447403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).