tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate

C26H33FN4O4S — CID 159076426

IUPACtert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1ccc2c(n1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H33FN4O4S/c1-17-11-12-22-24(29-17)23(19-9-8-10-21(15-19)36(33,34)30(6)7)18(2)31(22)16-20(27)13-14-28-25(32)35-26(3,4)5/h8-13,15H,14,16H2,1-7H3,(H,28,32)/b20-13-
InChIKeyVNHFCOFNLFBOGS-MOSHPQCFSA-N
MW516.64 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate

tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate (PubChem CID 159076426) has the molecular formula C26H33FN4O4S and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
PubChem CID159076426
Molecular FormulaC26H33FN4O4S
Molecular Weight516.64 g/mol
Exact Mass516.22
IUPAC Nametert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1ccc2c(n1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H33FN4O4S/c1-17-11-12-22-24(29-17)23(19-9-8-10-21(15-19)36(33,34)30(6)7)18(2)31(22)16-20(27)13-14-28-25(32)35-26(3,4)5/h8-13,15H,14,16H2,1-7H3,(H,28,32)/b20-13-
InChIKeyVNHFCOFNLFBOGS-MOSHPQCFSA-N
XLogP4.95
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(Z)-4-[5-(difluoromethyl)-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130340951
tert-butyl N-[(Z)-4-[5-amino-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-5-(methanesulfonamido)-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 161387903
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340687
tert-butyl N-[(Z)-4-[5-(dimethylcarbamoyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]carbamate;3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methylindole-5-carboxylic acid
CID 159287197
tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130336126
methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130341102
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130340745
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
1-[(Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-2-methyl-3-[5-[methyl(methylsulfanyl)amino]-3-pyridinyl]indole-5-carboxylic acid
CID 134257634
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
tert-butyl N-[(Z)-4-[5-(tert-butylcarbamoyl)-4-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 146437481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate (CID 159076426) is tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate is Cc1ccc2c(n1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate?
The InChIKey is VNHFCOFNLFBOGS-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H33FN4O4S/c1-17-11-12-22-24(29-17)23(19-9-8-10-21(15-19)36(33,34)30(6)7)18(2)31(22)16-20(27)13-14-28-25(32)35-26(3,4)5/h8-13,15H,14,16H2,1-7H3,(H,28,32)/b20-13-.
What are the key properties of tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate?
tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate has a molecular weight of 516.64 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 159076426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).