N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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

C57H66F4N6O10S2 — CID 158328955

IUPACN-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)N)c(F)c2)ccn1.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
InChIInChI=1S/C31H37F2N3O6S.C26H29F2N3O4S/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;1-15(2)19-11-17(27)12-20(16-8-9-30-25(10-16)35-5)21(19)14-24(32)31-36(33,34)18-6-7-22(23(28)13-18)26(3,4)29/h9-16,18H,17H2,1-8H3,(H,35,38)(H,36,37);6-13,15H,14,29H2,1-5H3,(H,31,32)
InChIKeyGPTQWAKEFYJDIU-UHFFFAOYSA-N
MW1135.31 g/mol
LogP10.37
Rot. Bonds17

About N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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

N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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 (PubChem CID 158328955) has the molecular formula C57H66F4N6O10S2 and a molecular weight of 1135.31 g/mol. Its IUPAC name is N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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.

Molecular Properties

Compound NameN-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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
PubChem CID158328955
Molecular FormulaC57H66F4N6O10S2
Molecular Weight1135.31 g/mol
Exact Mass1134.42
IUPAC NameN-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)N)c(F)c2)ccn1.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
InChIInChI=1S/C31H37F2N3O6S.C26H29F2N3O4S/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;1-15(2)19-11-17(27)12-20(16-8-9-30-25(10-16)35-5)21(19)14-24(32)31-36(33,34)18-6-7-22(23(28)13-18)26(3,4)29/h9-16,18H,17H2,1-8H3,(H,35,38)(H,36,37);6-13,15H,14,29H2,1-5H3,(H,31,32)
InChIKeyGPTQWAKEFYJDIU-UHFFFAOYSA-N
XLogP10.37
TPSA235.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.31
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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 with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(1S)-1-[(S)-(3,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methyl-piperazin-2-yl]ethyl]-3-pyridyl]amino]-2-oxo-ethyl]carbamate
CID 117853103
methyl N-[(1S)-1-[(S)-(3,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2S,6R)-6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonyl-piperazin-2-yl]ethyl]-3-pyridyl]amino]-2-oxo-ethyl]carbamate
CID 117853121
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methyl-piperazin-2-yl]ethyl]-3-pyridyl]-3-(4-fluorophenyl)propanamide
CID 117853240
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 58291911
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[4-(2-methoxy-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 58292159
N-[1-(4-fluorophenyl)ethyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 76743488
methyl N-[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]carbamate
CID 121377739
methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123221215
methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123752922
methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123828984
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[(2S,6R)-6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]pyridin-3-yl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 144781548
tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[2-[[(2S,3S)-3-(4-chloro-4-methylcyclohexa-1,5-dien-1-yl)-2-(methoxycarbonylamino)-3-(6-methoxy-3-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]piperazine-1-carboxylate
CID 144785853

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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?
The IUPAC name of N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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 (CID 158328955) is N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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.
What is the SMILES notation for N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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?
The canonical SMILES for N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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 is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)N)c(F)c2)ccn1.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.
What is the InChIKey of N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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?
The InChIKey is GPTQWAKEFYJDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O6S.C26H29F2N3O4S/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;1-15(2)19-11-17(27)12-20(16-8-9-30-25(10-16)35-5)21(19)14-24(32)31-36(33,34)18-6-7-22(23(28)13-18)26(3,4)29/h9-16,18H,17H2,1-8H3,(H,35,38)(H,36,37);6-13,15H,14,29H2,1-5H3,(H,31,32).
What are the key properties of N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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?
N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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 has a molecular weight of 1135.31 g/mol, XLogP of 10.37, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopropan-2-yl)-3-fluorophenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;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 is sourced from PubChem (CID 158328955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).