tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C23H29BrF5N7O4S — CID 86679966

IUPACtert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCN(C(=O)C(F)(F)F)[C@@H]1CCCN(c2c(NC(=O)c3nc(Br)sc3NC(=O)OC(C)(C)C)cnn2CC(F)F)CC1
InChIInChI=1S/C23H29BrF5N7O4S/c1-22(2,3)40-21(39)33-17-15(32-20(24)41-17)16(37)31-13-10-30-36(11-14(25)26)18(13)35-8-5-6-12(7-9-35)34(4)19(38)23(27,28)29/h10,12,14H,5-9,11H2,1-4H3,(H,31,37)(H,33,39)/t12-/m1/s1
InChIKeyXXXGMWCHCZNNHB-GFCCVEGCSA-N
MW674.49 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 86679966) has the molecular formula C23H29BrF5N7O4S and a molecular weight of 674.49 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
PubChem CID86679966
Molecular FormulaC23H29BrF5N7O4S
Molecular Weight674.49 g/mol
Exact Mass673.11
IUPAC Nametert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCN(C(=O)C(F)(F)F)[C@@H]1CCCN(c2c(NC(=O)c3nc(Br)sc3NC(=O)OC(C)(C)C)cnn2CC(F)F)CC1
InChIInChI=1S/C23H29BrF5N7O4S/c1-22(2,3)40-21(39)33-17-15(32-20(24)41-17)16(37)31-13-10-30-36(11-14(25)26)18(13)35-8-5-6-12(7-9-35)34(4)19(38)23(27,28)29/h10,12,14H,5-9,11H2,1-4H3,(H,31,37)(H,33,39)/t12-/m1/s1
InChIKeyXXXGMWCHCZNNHB-GFCCVEGCSA-N
XLogP5.35
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.49
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate with MolForge

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Related Compounds

(R)-tert-butyl 2-bromo-4-(1-methyl-5-(4-(2,2,2-trifluoroacetamido)-azepan-1-yl)-1H-pyrazol-4-ylcarbamoyl)thiazol-5-ylcarbamate
CID 86658426
tert-butyl 2-bromo-4-(1-(2,2-difluoroethyl)-5-(4-hydroxyazepan-1-yl)-1H-pyrazol-4-ylcarbamoyl)thiazol-5-ylcarbamate
CID 86679969
(S)-tert-butyl 2-bromo-4-(1-(2,2-difluoroethyl)-5-(4-(2,2,2-trifluoro-N-methylacetamido)azepan-1-yl)-1H-pyrazol-4-ylcarbamoyl)thiazol-5-ylcarbamate
CID 86679974
(R)-tert-butyl 2-bromo-4-(1-cyclopropyl-5-(4-(2,2,2-trifluoroacetamido)azepan-1-yl)-1H-pyrazol-4-ylcarbamoyl)thiazol-5-ylcarbamate
CID 86680007
tert-butyl 1-(4-(5-amino-2-bromothiazole-4-carboxamido)-1-methyl-1H-pyrazol-5-yl)-5-fluoroazepan-4-ylcarbamate
CID 86680024
tert-butyl 4-(4-(2-bromo-5-(tert-butoxycarbonylamino)thiazole-4-carboxamido)-1-methyl-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 86680063
tert-butyl 4-(4-(2-bromo-5-(tert-butoxycarbonylamino)thiazole-4-carboxamido)-1-cyclopropyl-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 86680073
tert-butyl N-[2-bromo-4-[[1-methyl-5-[(4S)-4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]thiazol-5-yl]carbamate
CID 86680137
tert-butyl N-[2-bromo-4-[[5-[(4R,5R)-4-(tert-butoxycarbonylamino)-5-fluoro-azepan-1-yl]-1-methyl-pyrazol-4-yl]carbamoyl]thiazol-5-yl]carbamate
CID 86680139
tert-butyl 1-(4-(5-(tert-butoxycarbonyl-amino)-2-bromothiazole-4-carboxamido)-1-methyl-1H-pyrazol-5-yl)-6,6-difluoroazepan-4-ylcarbamate
CID 86680140
tert-butyl N-[2-bromo-4-[[5-[(5R)-5-(tert-butoxycarbonylamino)-3,3-difluoro-azepan-1-yl]-1-methyl-pyrazol-4-yl]carbamoyl]thiazol-5-yl]carbamate
CID 86680147
(R)-tert-butyl 2-bromo-4-(1-ethyl-5-(4-(2,2,2-trifluoroacetamido)azepan-1-yl)-1H-pyrazol-4-ylcarbamoyl)thiazol-5-ylcarbamate
CID 86712997

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 86679966) is tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is CN(C(=O)C(F)(F)F)[C@@H]1CCCN(c2c(NC(=O)c3nc(Br)sc3NC(=O)OC(C)(C)C)cnn2CC(F)F)CC1.
What is the InChIKey of tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The InChIKey is XXXGMWCHCZNNHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H29BrF5N7O4S/c1-22(2,3)40-21(39)33-17-15(32-20(24)41-17)16(37)31-13-10-30-36(11-14(25)26)18(13)35-8-5-6-12(7-9-35)34(4)19(38)23(27,28)29/h10,12,14H,5-9,11H2,1-4H3,(H,31,37)(H,33,39)/t12-/m1/s1.
What are the key properties of tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 674.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-[methyl-(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 86679966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).