5-amino-6-chloro-3-methyl-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

C25H27ClF3N7O4S — CID 58447607

IUPAC5-amino-6-chloro-3-methyl-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
SMILESCc1nc(N)c(Cl)nc1C(=O)NC1=NC2(CC1)CCN(S(=O)(=O)c1ccc3c(c1)CN(C(=O)C(F)(F)F)CC3)CC2
InChIInChI=1S/C25H27ClF3N7O4S/c1-14-19(33-20(26)21(30)31-14)22(37)32-18-4-6-24(34-18)7-10-36(11-8-24)41(39,40)17-3-2-15-5-9-35(13-16(15)12-17)23(38)25(27,28)29/h2-3,12H,4-11,13H2,1H3,(H2,30,31)(H,32,34,37)
InChIKeyWUUGNCKIQQQLFG-UHFFFAOYSA-N
MW614.05 g/mol
LogP2.61
Rot. Bonds3

About 5-amino-6-chloro-3-methyl-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

5-amino-6-chloro-3-methyl-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 58447607) has the molecular formula C25H27ClF3N7O4S and a molecular weight of 614.05 g/mol. Its IUPAC name is 5-amino-6-chloro-3-methyl-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 Name5-amino-6-chloro-3-methyl-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 CID58447607
Molecular FormulaC25H27ClF3N7O4S
Molecular Weight614.05 g/mol
Exact Mass613.15
IUPAC Name5-amino-6-chloro-3-methyl-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
SMILESCc1nc(N)c(Cl)nc1C(=O)NC1=NC2(CC1)CCN(S(=O)(=O)c1ccc3c(c1)CN(C(=O)C(F)(F)F)CC3)CC2
InChIInChI=1S/C25H27ClF3N7O4S/c1-14-19(33-20(26)21(30)31-14)22(37)32-18-4-6-24(34-18)7-10-36(11-8-24)41(39,40)17-3-2-15-5-9-35(13-16(15)12-17)23(38)25(27,28)29/h2-3,12H,4-11,13H2,1H3,(H2,30,31)(H,32,34,37)
InChIKeyWUUGNCKIQQQLFG-UHFFFAOYSA-N
XLogP2.61
TPSA150.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.05
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-6-chloro-3-methyl-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 5-amino-6-chloro-3-methyl-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 5-amino-6-chloro-3-methyl-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 58447607) is 5-amino-6-chloro-3-methyl-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 5-amino-6-chloro-3-methyl-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 5-amino-6-chloro-3-methyl-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 Cc1nc(N)c(Cl)nc1C(=O)NC1=NC2(CC1)CCN(S(=O)(=O)c1ccc3c(c1)CN(C(=O)C(F)(F)F)CC3)CC2.
What is the InChIKey of 5-amino-6-chloro-3-methyl-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 WUUGNCKIQQQLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O4S/c1-14-19(33-20(26)21(30)31-14)22(37)32-18-4-6-24(34-18)7-10-36(11-8-24)41(39,40)17-3-2-15-5-9-35(13-16(15)12-17)23(38)25(27,28)29/h2-3,12H,4-11,13H2,1H3,(H2,30,31)(H,32,34,37).
What are the key properties of 5-amino-6-chloro-3-methyl-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?
5-amino-6-chloro-3-methyl-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 614.05 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-methyl-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 58447607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).