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

C20H27BrF2N6O4S — CID 129411114

IUPACtert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCC[C@@H](O)CC1
InChIInChI=1S/C20H27BrF2N6O4S/c1-20(2,3)33-19(32)27-16-14(26-18(21)34-16)15(31)25-12-9-24-29(10-13(22)23)17(12)28-7-4-5-11(30)6-8-28/h9,11,13,30H,4-8,10H2,1-3H3,(H,25,31)(H,27,32)/t11-/m1/s1
InChIKeyRMBWZFBPIQWRHN-LLVKDONJSA-N
MW565.44 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-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-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 129411114) has the molecular formula C20H27BrF2N6O4S and a molecular weight of 565.44 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-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-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
PubChem CID129411114
Molecular FormulaC20H27BrF2N6O4S
Molecular Weight565.44 g/mol
Exact Mass564.10
IUPAC Nametert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCC[C@@H](O)CC1
InChIInChI=1S/C20H27BrF2N6O4S/c1-20(2,3)33-19(32)27-16-14(26-18(21)34-16)15(31)25-12-9-24-29(10-13(22)23)17(12)28-7-4-5-11(30)6-8-28/h9,11,13,30H,4-8,10H2,1-3H3,(H,25,31)(H,27,32)/t11-/m1/s1
InChIKeyRMBWZFBPIQWRHN-LLVKDONJSA-N
XLogP4.32
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.44
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

butyl N-[2-bromo-4-[[1-(cyclopropylmethyl)-5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 89480433
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-[(4R)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86680098
tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 162546105
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86680034
tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 58464904
tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 58464836
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]thieno[2,3-b]pyridin-5-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 123432253
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[7-hydroxy-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86726701
5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 71539970
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86726652
tert-butyl N-[2-bromo-4-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazol-5-yl]carbamate;tert-butyl N-(3-fluorooxepan-4-yl)carbamate
CID 144595140
5-amino-N-[5-[(4S)-4-(2,2-difluoroethylamino)azepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 155525211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-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-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 129411114) is tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-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-hydroxyazepan-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-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1sc(Br)nc1C(=O)Nc1cnn(CC(F)F)c1N1CCC[C@@H](O)CC1.
What is the InChIKey of tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The InChIKey is RMBWZFBPIQWRHN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H27BrF2N6O4S/c1-20(2,3)33-19(32)27-16-14(26-18(21)34-16)15(31)25-12-9-24-29(10-13(22)23)17(12)28-7-4-5-11(30)6-8-28/h9,11,13,30H,4-8,10H2,1-3H3,(H,25,31)(H,27,32)/t11-/m1/s1.
What are the key properties of tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-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-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 565.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 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-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 129411114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).