7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid

C57H69F3N4O10S — CID 121396701

IUPAC7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid
SMILESCc1ccc(C(OS(=O)(=O)CCCN(CCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(-c7ccc8cccc(C(=O)O)c8c7)nc6C(=O)OC(C)(C)C)c5C)(C4)C2)C3)C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C57H69F3N4O10S/c1-36-15-17-39(18-16-36)47(57(58,59)60)74-75(69,70)26-12-23-63(50(68)73-52(6,7)8)24-25-71-56-32-53(9)29-54(10,33-56)31-55(30-53,34-56)35-64-37(2)44(28-61-64)41-21-22-45(62-46(41)49(67)72-51(3,4)5)40-20-19-38-13-11-14-42(48(65)66)43(38)27-40/h11,13-22,27-28,47H,12,23-26,29-35H2,1-10H3,(H,65,66)
InChIKeyCIJVAGAINOIWBR-UHFFFAOYSA-N
MW1059.26 g/mol
LogP12.45
Rot. Bonds17

About 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid

7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid (PubChem CID 121396701) has the molecular formula C57H69F3N4O10S and a molecular weight of 1059.26 g/mol. Its IUPAC name is 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid
PubChem CID121396701
Molecular FormulaC57H69F3N4O10S
Molecular Weight1059.26 g/mol
Exact Mass1058.47
IUPAC Name7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid
SMILESCc1ccc(C(OS(=O)(=O)CCCN(CCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(-c7ccc8cccc(C(=O)O)c8c7)nc6C(=O)OC(C)(C)C)c5C)(C4)C2)C3)C(=O)OC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C57H69F3N4O10S/c1-36-15-17-39(18-16-36)47(57(58,59)60)74-75(69,70)26-12-23-63(50(68)73-52(6,7)8)24-25-71-56-32-53(9)29-54(10,33-56)31-55(30-53,34-56)35-64-37(2)44(28-61-64)41-21-22-45(62-46(41)49(67)72-51(3,4)5)40-20-19-38-13-11-14-42(48(65)66)43(38)27-40/h11,13-22,27-28,47H,12,23-26,29-35H2,1-10H3,(H,65,66)
InChIKeyCIJVAGAINOIWBR-UHFFFAOYSA-N
XLogP12.45
TPSA176.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.26
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid?
The IUPAC name of 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid (CID 121396701) is 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid is Cc1ccc(C(OS(=O)(=O)CCCN(CCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(-c7ccc8cccc(C(=O)O)c8c7)nc6C(=O)OC(C)(C)C)c5C)(C4)C2)C3)C(=O)OC(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid?
The InChIKey is CIJVAGAINOIWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69F3N4O10S/c1-36-15-17-39(18-16-36)47(57(58,59)60)74-75(69,70)26-12-23-63(50(68)73-52(6,7)8)24-25-71-56-32-53(9)29-54(10,33-56)31-55(30-53,34-56)35-64-37(2)44(28-61-64)41-21-22-45(62-46(41)49(67)72-51(3,4)5)40-20-19-38-13-11-14-42(48(65)66)43(38)27-40/h11,13-22,27-28,47H,12,23-26,29-35H2,1-10H3,(H,65,66).
What are the key properties of 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid?
7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid has a molecular weight of 1059.26 g/mol, XLogP of 12.45, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]sulfonylpropyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 121396701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).