tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid

C62H76F4N6O13S2 — CID 158848722

IUPACtert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(S(N)(=O)=O)cc1F.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)NC(=O)OC(C)(C)C)c(F)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1
InChIInChI=1S/C31H37F2N3O6S.C17H18FNO3.C14H21FN2O4S/c1-18(2)22-14-20(32)15-23(19-11-12-34-28(13-19)41-8)24(22)17-27(37)36-43(39,40)21-9-10-25(26(33)16-21)31(6,7)35-29(38)42-30(3,4)5;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-13(2,3)21-12(18)17-14(4,5)10-7-6-9(8-11(10)15)22(16,19)20/h9-16,18H,17H2,1-8H3,(H,35,38)(H,36,37);4-8,10H,9H2,1-3H3,(H,20,21);6-8H,1-5H3,(H,17,18)(H2,16,19,20)
InChIKeyIZEBCGXMFZPDFT-UHFFFAOYSA-N
MW1253.44 g/mol
LogP11.85
Rot. Bonds17

About tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid

tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid (PubChem CID 158848722) has the molecular formula C62H76F4N6O13S2 and a molecular weight of 1253.44 g/mol. Its IUPAC name is tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
PubChem CID158848722
Molecular FormulaC62H76F4N6O13S2
Molecular Weight1253.44 g/mol
Exact Mass1252.48
IUPAC Nametert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(S(N)(=O)=O)cc1F.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)NC(=O)OC(C)(C)C)c(F)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1
InChIInChI=1S/C31H37F2N3O6S.C17H18FNO3.C14H21FN2O4S/c1-18(2)22-14-20(32)15-23(19-11-12-34-28(13-19)41-8)24(22)17-27(37)36-43(39,40)21-9-10-25(26(33)16-21)31(6,7)35-29(38)42-30(3,4)5;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-13(2,3)21-12(18)17-14(4,5)10-7-6-9(8-11(10)15)22(16,19)20/h9-16,18H,17H2,1-8H3,(H,35,38)(H,36,37);4-8,10H,9H2,1-3H3,(H,20,21);6-8H,1-5H3,(H,17,18)(H2,16,19,20)
InChIKeyIZEBCGXMFZPDFT-UHFFFAOYSA-N
XLogP11.85
TPSA281.60 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.44
LogP ≤ 511.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide
CID 147361940
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-naphthalen-2-ylsulfonylacetamide
CID 148922315
N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[2-[2-[3-[2-[2-[(3-ethylphenyl)sulfonylamino]-2-oxoethyl]-5-fluoro-3-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetamide
CID 149056493
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 150743245
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]propanamide
CID 152104772
3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfinylpropanamide
CID 153592389
N-(2,4-difluoro-5-propan-2-ylphenyl)sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155463730
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(2-methyl-4-propan-2-ylphenyl)sulfonylacetamide
CID 155463731
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonyl]acetamide
CID 155463752
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfonyl]acetamide
CID 155463759
N-[2,4-difluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155463769
N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155463771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid?
The IUPAC name of tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid (CID 158848722) is tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid.
What is the SMILES notation for tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid?
The canonical SMILES for tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid is CC(C)(C)OC(=O)NC(C)(C)c1ccc(S(N)(=O)=O)cc1F.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)NC(=O)OC(C)(C)C)c(F)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.
What is the InChIKey of tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid?
The InChIKey is IZEBCGXMFZPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O6S.C17H18FNO3.C14H21FN2O4S/c1-18(2)22-14-20(32)15-23(19-11-12-34-28(13-19)41-8)24(22)17-27(37)36-43(39,40)21-9-10-25(26(33)16-21)31(6,7)35-29(38)42-30(3,4)5;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-13(2,3)21-12(18)17-14(4,5)10-7-6-9(8-11(10)15)22(16,19)20/h9-16,18H,17H2,1-8H3,(H,35,38)(H,36,37);4-8,10H,9H2,1-3H3,(H,20,21);6-8H,1-5H3,(H,17,18)(H2,16,19,20).
What are the key properties of tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid?
tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid has a molecular weight of 1253.44 g/mol, XLogP of 11.85, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-fluoro-4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]phenyl]propan-2-yl]carbamate;tert-butyl N-[2-(2-fluoro-4-sulfamoylphenyl)propan-2-yl]carbamate;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 158848722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).