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

C26H26ClF2N9O4S — CID 58447625

IUPAC3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCc5ccc(F)cc5F)c4)CC3)N2)nc1Cl
InChIInChI=1S/C26H26ClF2N9O4S/c27-20-22(31)35-21(30)19(34-20)23(39)36-25-32-13-26(37-25)6-8-38(9-7-26)24(40)14-2-1-3-17(10-14)43(41,42)33-12-15-4-5-16(28)11-18(15)29/h1-5,10-11,33H,6-9,12-13H2,(H4,30,31,35)(H2,32,36,37,39)
InChIKeyPVZBUGPCBLIKJT-UHFFFAOYSA-N
MW634.07 g/mol
LogP1.42
Rot. Bonds6

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

3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447625) has the molecular formula C26H26ClF2N9O4S and a molecular weight of 634.07 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447625
Molecular FormulaC26H26ClF2N9O4S
Molecular Weight634.07 g/mol
Exact Mass633.15
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCc5ccc(F)cc5F)c4)CC3)N2)nc1Cl
InChIInChI=1S/C26H26ClF2N9O4S/c27-20-22(31)35-21(30)19(34-20)23(39)36-25-32-13-26(37-25)6-8-38(9-7-26)24(40)14-2-1-3-17(10-14)43(41,42)33-12-15-4-5-16(28)11-18(15)29/h1-5,10-11,33H,6-9,12-13H2,(H4,30,31,35)(H2,32,36,37,39)
InChIKeyPVZBUGPCBLIKJT-UHFFFAOYSA-N
XLogP1.42
TPSA197.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.07
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-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-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-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-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447625) is 3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-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-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-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-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCc5ccc(F)cc5F)c4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is PVZBUGPCBLIKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N9O4S/c27-20-22(31)35-21(30)19(34-20)23(39)36-25-32-13-26(37-25)6-8-38(9-7-26)24(40)14-2-1-3-17(10-14)43(41,42)33-12-15-4-5-16(28)11-18(15)29/h1-5,10-11,33H,6-9,12-13H2,(H4,30,31,35)(H2,32,36,37,39).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-[(2,4-difluorophenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 634.07 g/mol, XLogP of 1.42, 6 rotatable bonds, 5 hydrogen bond donors, and 10 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]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).