3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

C28H30ClFN8O4S — CID 58447569

IUPAC3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESCc1ccc(CNS(=O)(=O)c2cccc(C(=O)N3CCC4(CCC(NC(=O)c5nc(Cl)c(N)nc5N)=N4)CC3)c2)c(F)c1
InChIInChI=1S/C28H30ClFN8O4S/c1-16-5-6-18(20(30)13-16)15-33-43(41,42)19-4-2-3-17(14-19)27(40)38-11-9-28(10-12-38)8-7-21(37-28)34-26(39)22-24(31)36-25(32)23(29)35-22/h2-6,13-14,33H,7-12,15H2,1H3,(H4,31,32,36)(H,34,37,39)
InChIKeyVLEZMMJJOCMULP-UHFFFAOYSA-N
MW629.12 g/mol
LogP2.82
Rot. Bonds6

About 3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447569) has the molecular formula C28H30ClFN8O4S and a molecular weight of 629.12 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447569
Molecular FormulaC28H30ClFN8O4S
Molecular Weight629.12 g/mol
Exact Mass628.18
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESCc1ccc(CNS(=O)(=O)c2cccc(C(=O)N3CCC4(CCC(NC(=O)c5nc(Cl)c(N)nc5N)=N4)CC3)c2)c(F)c1
InChIInChI=1S/C28H30ClFN8O4S/c1-16-5-6-18(20(30)13-16)15-33-43(41,42)19-4-2-3-17(14-19)27(40)38-11-9-28(10-12-38)8-7-21(37-28)34-26(39)22-24(31)36-25(32)23(29)35-22/h2-6,13-14,33H,7-12,15H2,1H3,(H4,31,32,36)(H,34,37,39)
InChIKeyVLEZMMJJOCMULP-UHFFFAOYSA-N
XLogP2.82
TPSA185.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.12
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (CID 58447569) is 3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-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-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is Cc1ccc(CNS(=O)(=O)c2cccc(C(=O)N3CCC4(CCC(NC(=O)c5nc(Cl)c(N)nc5N)=N4)CC3)c2)c(F)c1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is VLEZMMJJOCMULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN8O4S/c1-16-5-6-18(20(30)13-16)15-33-43(41,42)19-4-2-3-17(14-19)27(40)38-11-9-28(10-12-38)8-7-21(37-28)34-26(39)22-24(31)36-25(32)23(29)35-22/h2-6,13-14,33H,7-12,15H2,1H3,(H4,31,32,36)(H,34,37,39).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 629.12 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[3-[(2-fluoro-4-methylphenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).