tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C35H44BrF2N5O5S — CID 142387452

IUPACtert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCN(C(C(=O)N1C2CCC1CC(NC(=O)OC(C)(C)C)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2nn(CC3CCCC3)cc2c1
InChIInChI=1S/C35H44BrF2N5O5S/c1-34(2,3)48-33(45)39-26-18-27-13-14-28(19-26)43(27)32(44)31(35(37,38)24-9-11-25(36)12-10-24)41(4)49(46,47)29-15-16-30-23(17-29)21-42(40-30)20-22-7-5-6-8-22/h9-12,15-17,21-22,26-28,31H,5-8,13-14,18-20H2,1-4H3,(H,39,45)
InChIKeyMDSZAORQTKERQT-UHFFFAOYSA-N
MW764.73 g/mol
LogP6.82
Rot. Bonds9

About tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 142387452) has the molecular formula C35H44BrF2N5O5S and a molecular weight of 764.73 g/mol. Its IUPAC name is tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID142387452
Molecular FormulaC35H44BrF2N5O5S
Molecular Weight764.73 g/mol
Exact Mass763.22
IUPAC Nametert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCN(C(C(=O)N1C2CCC1CC(NC(=O)OC(C)(C)C)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2nn(CC3CCCC3)cc2c1
InChIInChI=1S/C35H44BrF2N5O5S/c1-34(2,3)48-33(45)39-26-18-27-13-14-28(19-26)43(27)32(44)31(35(37,38)24-9-11-25(36)12-10-24)41(4)49(46,47)29-15-16-30-23(17-29)21-42(40-30)20-22-7-5-6-8-22/h9-12,15-17,21-22,26-28,31H,5-8,13-14,18-20H2,1-4H3,(H,39,45)
InChIKeyMDSZAORQTKERQT-UHFFFAOYSA-N
XLogP6.82
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.73
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135175357
tert-butyl N-[8-[2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135175309
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide
CID 135175657
tert-butyl N-[8-[(2R)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-iodophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 146201546
[4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate
CID 146196174
N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;tert-butyl N-[1-[2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 159111535
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 157206081
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;6-cyclopentyloxy-N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-N-methylnaphthalene-2-sulfonamide;6-cyclopentyloxy-N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]naphthalene-2-sulfonamide;methane
CID 162217594
tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 142387212
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
CID 146196260
tert-butyl N-[8-[3-[4-(5-chlorothiophen-2-yl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135176009
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-(2-methylpropoxy)naphthalene-2-sulfonamide
CID 135155653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 142387452) is tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CN(C(C(=O)N1C2CCC1CC(NC(=O)OC(C)(C)C)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2nn(CC3CCCC3)cc2c1.
What is the InChIKey of tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is MDSZAORQTKERQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BrF2N5O5S/c1-34(2,3)48-33(45)39-26-18-27-13-14-28(19-26)43(27)32(44)31(35(37,38)24-9-11-25(36)12-10-24)41(4)49(46,47)29-15-16-30-23(17-29)21-42(40-30)20-22-7-5-6-8-22/h9-12,15-17,21-22,26-28,31H,5-8,13-14,18-20H2,1-4H3,(H,39,45).
What are the key properties of tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 764.73 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[3-(4-bromophenyl)-2-[[2-(cyclopentylmethyl)indazol-5-yl]sulfonyl-methylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 142387452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).