3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C40H52F3N5O7S — CID 163243092

IUPAC3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC(C)(C)C(F)(F)F)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1C
InChIInChI=1S/C40H52F3N5O7S/c1-24-11-9-12-25(2)31(24)32-26(3)33(46-35(45-32)47-56(52,53)30-14-10-13-27(19-30)34(49)50)54-23-29(20-38(7,8)40(41,42)43)44-28-21-39(22-28)15-17-48(18-16-39)36(51)55-37(4,5)6/h9-14,19,28-29,44H,15-18,20-23H2,1-8H3,(H,49,50)(H,45,46,47)/t29-/m1/s1
InChIKeyZMYDDJWHLRSSEV-GDLZYMKVSA-N
MW803.95 g/mol
LogP8.06
Rot. Bonds12

About 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243092) has the molecular formula C40H52F3N5O7S and a molecular weight of 803.95 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243092
Molecular FormulaC40H52F3N5O7S
Molecular Weight803.95 g/mol
Exact Mass803.35
IUPAC Name3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC(C)(C)C(F)(F)F)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1C
InChIInChI=1S/C40H52F3N5O7S/c1-24-11-9-12-25(2)31(24)32-26(3)33(46-35(45-32)47-56(52,53)30-14-10-13-27(19-30)34(49)50)54-23-29(20-38(7,8)40(41,42)43)44-28-21-39(22-28)15-17-48(18-16-39)36(51)55-37(4,5)6/h9-14,19,28-29,44H,15-18,20-23H2,1-8H3,(H,49,50)(H,45,46,47)/t29-/m1/s1
InChIKeyZMYDDJWHLRSSEV-GDLZYMKVSA-N
XLogP8.06
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.95
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243092) is 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC(C)(C)C(F)(F)F)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1C.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is ZMYDDJWHLRSSEV-GDLZYMKVSA-N. The full InChI is InChI=1S/C40H52F3N5O7S/c1-24-11-9-12-25(2)31(24)32-26(3)33(46-35(45-32)47-56(52,53)30-14-10-13-27(19-30)34(49)50)54-23-29(20-38(7,8)40(41,42)43)44-28-21-39(22-28)15-17-48(18-16-39)36(51)55-37(4,5)6/h9-14,19,28-29,44H,15-18,20-23H2,1-8H3,(H,49,50)(H,45,46,47)/t29-/m1/s1.
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 803.95 g/mol, XLogP of 8.06, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[(2R)-5,5,5-trifluoro-4,4-dimethyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).