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

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

3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 147089263) has the molecular formula C26H27ClFN9O5S and a molecular weight of 632.08 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name	3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID	147089263
Molecular Formula	C26H27ClFN9O5S
Molecular Weight	632.08 g/mol
Exact Mass	631.15
IUPAC Name	3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILES	Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCc5ccc(F)cc5O)c4)CC3)N2)nc1Cl
InChI	InChI=1S/C26H27ClFN9O5S/c27-20-22(30)34-21(29)19(33-20)23(39)35-25-31-13-26(36-25)6-8-37(9-7-26)24(40)14-2-1-3-17(10-14)43(41,42)32-12-15-4-5-16(28)11-18(15)38/h1-5,10-11,32,38H,6-9,12-13H2,(H4,29,30,34)(H2,31,35,36,39)
InChIKey	BILXOPWGLNDMPZ-UHFFFAOYSA-N
XLogP	0.98
TPSA	218.02 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.08
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)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-[(4-fluoro-2-hydroxyphenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 147089263) is 3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)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-[(4-fluoro-2-hydroxyphenyl)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-[(4-fluoro-2-hydroxyphenyl)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)cc5O)c4)CC3)N2)nc1Cl.

What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is BILXOPWGLNDMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN9O5S/c27-20-22(30)34-21(29)19(33-20)23(39)35-25-31-13-26(36-25)6-8-37(9-7-26)24(40)14-2-1-3-17(10-14)43(41,42)32-12-15-4-5-16(28)11-18(15)38/h1-5,10-11,32,38H,6-9,12-13H2,(H4,29,30,34)(H2,31,35,36,39).

What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 632.08 g/mol, XLogP of 0.98, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[8-[3-[(4-fluoro-2-hydroxyphenyl)methylsulfamoyl]benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 147089263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).