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

C27H27ClF2N8O4S — CID 58447559

IUPAC3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)NCc4ccc(F)cc4F)c2)CC3)nc1Cl
InChIInChI=1S/C27H27ClF2N8O4S/c28-22-24(32)36-23(31)21(35-22)25(39)34-20-6-7-27(37-20)8-10-38(11-9-27)26(40)15-2-1-3-18(12-15)43(41,42)33-14-16-4-5-17(29)13-19(16)30/h1-5,12-13,33H,6-11,14H2,(H4,31,32,36)(H,34,37,39)
InChIKeyFMKZFHYZGYCSRE-UHFFFAOYSA-N
MW633.08 g/mol
LogP2.65
Rot. Bonds6

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

3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447559) has the molecular formula C27H27ClF2N8O4S and a molecular weight of 633.08 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447559
Molecular FormulaC27H27ClF2N8O4S
Molecular Weight633.08 g/mol
Exact Mass632.15
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)NCc4ccc(F)cc4F)c2)CC3)nc1Cl
InChIInChI=1S/C27H27ClF2N8O4S/c28-22-24(32)36-23(31)21(35-22)25(39)34-20-6-7-27(37-20)8-10-38(11-9-27)26(40)15-2-1-3-18(12-15)43(41,42)33-14-16-4-5-17(29)13-19(16)30/h1-5,12-13,33H,6-11,14H2,(H4,31,32,36)(H,34,37,39)
InChIKeyFMKZFHYZGYCSRE-UHFFFAOYSA-N
XLogP2.65
TPSA185.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.08
LogP ≤ 52.65
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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide (CID 58447559) is 3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)NCc4ccc(F)cc4F)c2)CC3)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is FMKZFHYZGYCSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N8O4S/c28-22-24(32)36-23(31)21(35-22)25(39)34-20-6-7-27(37-20)8-10-38(11-9-27)26(40)15-2-1-3-18(12-15)43(41,42)33-14-16-4-5-17(29)13-19(16)30/h1-5,12-13,33H,6-11,14H2,(H4,31,32,36)(H,34,37,39).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 633.08 g/mol, XLogP of 2.65, 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-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).