N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H25F3N8O3S — CID 10232080

IUPACN-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c1
InChIInChI=1S/C26H25F3N8O3S/c1-25(2,3)36-41(39,40)20-10-5-4-9-18(20)16-13-32-24(33-14-16)34-23(38)19-12-21(26(27,28)29)35-37(19)17-8-6-7-15(11-17)22(30)31/h4-14,36H,1-3H3,(H3,30,31)(H,32,33,34,38)
InChIKeyHSOOVCYQHQOQHI-UHFFFAOYSA-N
MW586.60 g/mol
LogP3.96
Rot. Bonds7

About N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10232080) has the molecular formula C26H25F3N8O3S and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10232080
Molecular FormulaC26H25F3N8O3S
Molecular Weight586.60 g/mol
Exact Mass586.17
IUPAC NameN-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c1
InChIInChI=1S/C26H25F3N8O3S/c1-25(2,3)36-41(39,40)20-10-5-4-9-18(20)16-13-32-24(33-14-16)34-23(38)19-12-21(26(27,28)29)35-37(19)17-8-6-7-15(11-17)22(30)31/h4-14,36H,1-3H3,(H3,30,31)(H,32,33,34,38)
InChIKeyHSOOVCYQHQOQHI-UHFFFAOYSA-N
XLogP3.96
TPSA168.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-aminoisoquinolin-7-yl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9892106
1-(2,4-diaminoquinazolin-6-yl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10186048
1-(4-aminoquinazolin-6-yl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10228720
2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyrimidin-2-yl]-amide
CID 9982428
N-[5-(2-Sulfamoylphenyl)-2-pyrimidinyl]-1-(3-amidinophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10119254
2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide
CID 10719336
2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide
CID 18549309
N-[3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 90103194
2-(3-Methanesulfonyl-naphthalen-2-yl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyrimidin-2-yl]-amide
CID 20595088
2-(3-fluoronaphthalen-2-yl)-5-methyl-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 21366553
2-(3-Fluoro-naphthalen-2-yl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyrimidin-2-yl]-amide
CID 21366554
2-(6-chloronaphthalen-2-yl)-5-methyl-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 21366640

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10232080) is N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cn2)c1.
What is the InChIKey of N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HSOOVCYQHQOQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3S/c1-25(2,3)36-41(39,40)20-10-5-4-9-18(20)16-13-32-24(33-14-16)34-23(38)19-12-21(26(27,28)29)35-37(19)17-8-6-7-15(11-17)22(30)31/h4-14,36H,1-3H3,(H3,30,31)(H,32,33,34,38).
What are the key properties of N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 586.60 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(tert-butylsulfamoyl)phenyl]pyrimidin-2-yl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10232080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).