3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C23H22ClF3N8O3S2 — CID 58447592

IUPAC3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)c4csc(C(F)(F)F)c4-c4ccccc4)CC3)N2)nc1Cl
InChIInChI=1S/C23H22ClF3N8O3S2/c24-17-19(29)32-18(28)15(31-17)20(36)33-21-30-11-22(34-21)6-8-35(9-7-22)40(37,38)13-10-39-16(23(25,26)27)14(13)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H4,28,29,32)(H2,30,33,34,36)
InChIKeyYQWTXUQDPIIGQQ-UHFFFAOYSA-N
MW615.06 g/mol
LogP2.95
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447592) has the molecular formula C23H22ClF3N8O3S2 and a molecular weight of 615.06 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447592
Molecular FormulaC23H22ClF3N8O3S2
Molecular Weight615.06 g/mol
Exact Mass614.09
IUPAC Name3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)c4csc(C(F)(F)F)c4-c4ccccc4)CC3)N2)nc1Cl
InChIInChI=1S/C23H22ClF3N8O3S2/c24-17-19(29)32-18(28)15(31-17)20(36)33-21-30-11-22(34-21)6-8-35(9-7-22)40(37,38)13-10-39-16(23(25,26)27)14(13)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H4,28,29,32)(H2,30,33,34,36)
InChIKeyYQWTXUQDPIIGQQ-UHFFFAOYSA-N
XLogP2.95
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.06
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-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-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447592) is 3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-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-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-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-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)c4csc(C(F)(F)F)c4-c4ccccc4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is YQWTXUQDPIIGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N8O3S2/c24-17-19(29)32-18(28)15(31-17)20(36)33-21-30-11-22(34-21)6-8-35(9-7-22)40(37,38)13-10-39-16(23(25,26)27)14(13)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H4,28,29,32)(H2,30,33,34,36).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 615.06 g/mol, XLogP of 2.95, 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-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).