3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid

C38H45F3N6O5S — CID 163243135

IUPAC3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc(OC[C@@H](CC(C)(C)C)NCc2cncc(N(C)C3CCC3)n2)c1C(F)(F)F
InChIInChI=1S/C38H45F3N6O5S/c1-23-10-7-11-24(2)33(23)35-34(38(39,40)41)30(17-31(45-35)46-53(50,51)29-15-8-12-25(16-29)36(48)49)52-22-26(18-37(3,4)5)43-20-27-19-42-21-32(44-27)47(6)28-13-9-14-28/h7-8,10-12,15-17,19,21,26,28,43H,9,13-14,18,20,22H2,1-6H3,(H,45,46)(H,48,49)/t26-/m1/s1
InChIKeyFHWPVLKRGPFILR-AREMUKBSSA-N
MW754.88 g/mol
LogP7.64
Rot. Bonds14

About 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid

3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 163243135) has the molecular formula C38H45F3N6O5S and a molecular weight of 754.88 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
PubChem CID163243135
Molecular FormulaC38H45F3N6O5S
Molecular Weight754.88 g/mol
Exact Mass754.31
IUPAC Name3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc(OC[C@@H](CC(C)(C)C)NCc2cncc(N(C)C3CCC3)n2)c1C(F)(F)F
InChIInChI=1S/C38H45F3N6O5S/c1-23-10-7-11-24(2)33(23)35-34(38(39,40)41)30(17-31(45-35)46-53(50,51)29-15-8-12-25(16-29)36(48)49)52-22-26(18-37(3,4)5)43-20-27-19-42-21-32(44-27)47(6)28-13-9-14-28/h7-8,10-12,15-17,19,21,26,28,43H,9,13-14,18,20,22H2,1-6H3,(H,45,46)(H,48,49)/t26-/m1/s1
InChIKeyFHWPVLKRGPFILR-AREMUKBSSA-N
XLogP7.64
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (CID 163243135) is 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc(OC[C@@H](CC(C)(C)C)NCc2cncc(N(C)C3CCC3)n2)c1C(F)(F)F.
What is the InChIKey of 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is FHWPVLKRGPFILR-AREMUKBSSA-N. The full InChI is InChI=1S/C38H45F3N6O5S/c1-23-10-7-11-24(2)33(23)35-34(38(39,40)41)30(17-31(45-35)46-53(50,51)29-15-8-12-25(16-29)36(48)49)52-22-26(18-37(3,4)5)43-20-27-19-42-21-32(44-27)47(6)28-13-9-14-28/h7-8,10-12,15-17,19,21,26,28,43H,9,13-14,18,20,22H2,1-6H3,(H,45,46)(H,48,49)/t26-/m1/s1.
What are the key properties of 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 754.88 g/mol, XLogP of 7.64, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).