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]sulfinamoylbenzoic acid

C40H52F3N5O6S — CID 163243122

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]sulfinamoylbenzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=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/C40H52F3N5O6S/c1-24-11-9-12-25(2)31(24)32-26(3)33(46-35(45-32)47-55(52)30-14-10-13-27(19-30)34(49)50)53-23-29(20-38(7,8)40(41,42)43)44-28-21-39(22-28)15-17-48(18-16-39)36(51)54-37(4,5)6/h9-14,19,28-29,44H,15-18,20-23H2,1-8H3,(H,49,50)(H,45,46,47)/t29-,55?/m1/s1
InChIKeyAEKMDAYBRRKPDD-BWJUUQGISA-N
MW787.95 g/mol
LogP8.40
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]sulfinamoylbenzoic 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]sulfinamoylbenzoic acid (PubChem CID 163243122) has the molecular formula C40H52F3N5O6S and a molecular weight of 787.95 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]sulfinamoylbenzoic 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]sulfinamoylbenzoic acid
PubChem CID163243122
Molecular FormulaC40H52F3N5O6S
Molecular Weight787.95 g/mol
Exact Mass787.36
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]sulfinamoylbenzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=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/C40H52F3N5O6S/c1-24-11-9-12-25(2)31(24)32-26(3)33(46-35(45-32)47-55(52)30-14-10-13-27(19-30)34(49)50)53-23-29(20-38(7,8)40(41,42)43)44-28-21-39(22-28)15-17-48(18-16-39)36(51)54-37(4,5)6/h9-14,19,28-29,44H,15-18,20-23H2,1-8H3,(H,49,50)(H,45,46,47)/t29-,55?/m1/s1
InChIKeyAEKMDAYBRRKPDD-BWJUUQGISA-N
XLogP8.40
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.95
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]sulfinamoylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]sulfinamoylbenzoic 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]sulfinamoylbenzoic acid (CID 163243122) 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]sulfinamoylbenzoic 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]sulfinamoylbenzoic 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]sulfinamoylbenzoic acid is Cc1cccc(C)c1-c1nc(NS(=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]sulfinamoylbenzoic acid?
The InChIKey is AEKMDAYBRRKPDD-BWJUUQGISA-N. The full InChI is InChI=1S/C40H52F3N5O6S/c1-24-11-9-12-25(2)31(24)32-26(3)33(46-35(45-32)47-55(52)30-14-10-13-27(19-30)34(49)50)53-23-29(20-38(7,8)40(41,42)43)44-28-21-39(22-28)15-17-48(18-16-39)36(51)54-37(4,5)6/h9-14,19,28-29,44H,15-18,20-23H2,1-8H3,(H,49,50)(H,45,46,47)/t29-,55?/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]sulfinamoylbenzoic 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]sulfinamoylbenzoic acid has a molecular weight of 787.95 g/mol, XLogP of 8.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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]sulfinamoylbenzoic acid is sourced from PubChem (CID 163243122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).