3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

C24H26ClF3N8O4S — CID 58447515

IUPAC3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(S(=O)(=O)c2ccc4c(c2)CN(C(=O)C(F)(F)F)CC4)CC3)nc1Cl
InChIInChI=1S/C24H26ClF3N8O4S/c25-18-20(30)33-19(29)17(32-18)21(37)31-16-3-5-23(34-16)6-9-36(10-7-23)41(39,40)15-2-1-13-4-8-35(12-14(13)11-15)22(38)24(26,27)28/h1-2,11H,3-10,12H2,(H4,29,30,33)(H,31,34,37)
InChIKeyAPIQMYKKZFZQKG-UHFFFAOYSA-N
MW615.04 g/mol
LogP1.89
Rot. Bonds3

About 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447515) has the molecular formula C24H26ClF3N8O4S and a molecular weight of 615.04 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447515
Molecular FormulaC24H26ClF3N8O4S
Molecular Weight615.04 g/mol
Exact Mass614.14
IUPAC Name3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(S(=O)(=O)c2ccc4c(c2)CN(C(=O)C(F)(F)F)CC4)CC3)nc1Cl
InChIInChI=1S/C24H26ClF3N8O4S/c25-18-20(30)33-19(29)17(32-18)21(37)31-16-3-5-23(34-16)6-9-36(10-7-23)41(39,40)15-2-1-13-4-8-35(12-14(13)11-15)22(38)24(26,27)28/h1-2,11H,3-10,12H2,(H4,29,30,33)(H,31,34,37)
InChIKeyAPIQMYKKZFZQKG-UHFFFAOYSA-N
XLogP1.89
TPSA176.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.04
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-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-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (CID 58447515) is 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(S(=O)(=O)c2ccc4c(c2)CN(C(=O)C(F)(F)F)CC4)CC3)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is APIQMYKKZFZQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N8O4S/c25-18-20(30)33-19(29)17(32-18)21(37)31-16-3-5-23(34-16)6-9-36(10-7-23)41(39,40)15-2-1-13-4-8-35(12-14(13)11-15)22(38)24(26,27)28/h1-2,11H,3-10,12H2,(H4,29,30,33)(H,31,34,37).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 615.04 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).