3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane

C42H58F3N5O5S — CID 163243439

IUPAC3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C(F)(F)F)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1C
InChIInChI=1S/C40H52F3N5O5S.C2H6/c1-24-11-9-12-25(2)31(24)32-26(3)33(46-35(45-32)47-54-30-14-10-13-27(19-30)34(49)50)52-23-29(20-38(7,8)40(41,42)43)44-28-21-39(22-28)15-17-48(18-16-39)36(51)53-37(4,5)6;1-2/h9-14,19,28-29,44H,15-18,20-23H2,1-8H3,(H,49,50)(H,45,46,47);1-2H3
InChIKeyGHFPIMTWRNMQGQ-UHFFFAOYSA-N
MW802.02 g/mol
LogP10.41
Rot. Bonds12

About 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane

3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane (PubChem CID 163243439) has the molecular formula C42H58F3N5O5S and a molecular weight of 802.02 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane
PubChem CID163243439
Molecular FormulaC42H58F3N5O5S
Molecular Weight802.02 g/mol
Exact Mass801.41
IUPAC Name3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane
SMILESCC.Cc1cccc(C)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C(F)(F)F)NC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1C
InChIInChI=1S/C40H52F3N5O5S.C2H6/c1-24-11-9-12-25(2)31(24)32-26(3)33(46-35(45-32)47-54-30-14-10-13-27(19-30)34(49)50)52-23-29(20-38(7,8)40(41,42)43)44-28-21-39(22-28)15-17-48(18-16-39)36(51)53-37(4,5)6;1-2/h9-14,19,28-29,44H,15-18,20-23H2,1-8H3,(H,49,50)(H,45,46,47);1-2H3
InChIKeyGHFPIMTWRNMQGQ-UHFFFAOYSA-N
XLogP10.41
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.02
LogP ≤ 510.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane (CID 163243439) is 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane is CC.Cc1cccc(C)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(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-[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]amino]sulfanylbenzoic acid;ethane?
The InChIKey is GHFPIMTWRNMQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F3N5O5S.C2H6/c1-24-11-9-12-25(2)31(24)32-26(3)33(46-35(45-32)47-54-30-14-10-13-27(19-30)34(49)50)52-23-29(20-38(7,8)40(41,42)43)44-28-21-39(22-28)15-17-48(18-16-39)36(51)53-37(4,5)6;1-2/h9-14,19,28-29,44H,15-18,20-23H2,1-8H3,(H,49,50)(H,45,46,47);1-2H3.
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane?
3-[[4-(2,6-dimethylphenyl)-5-methyl-6-[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]amino]sulfanylbenzoic acid;ethane has a molecular weight of 802.02 g/mol, XLogP of 10.41, 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-[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]amino]sulfanylbenzoic acid;ethane is sourced from PubChem (CID 163243439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).