tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate

C48H69Cl2F2N9O10S — CID 159182861

IUPACtert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
SMILESCOC(OC)c1[nH]nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1cc(F)ccc1Cl.COC(OC)c1nn(S(=O)(=O)N(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C25H37ClFN5O6S.C23H32ClFN4O4/c1-25(2,3)38-24(33)28-18-9-8-12-31(15-18)22-19(14-16-13-17(27)10-11-20(16)26)21(23(36-6)37-7)29-32(22)39(34,35)30(4)5;1-23(2,3)33-22(30)26-16-7-6-10-29(13-16)20-17(19(27-28-20)21(31-4)32-5)12-14-11-15(25)8-9-18(14)24/h10-11,13,18,23H,8-9,12,14-15H2,1-7H3,(H,28,33);8-9,11,16,21H,6-7,10,12-13H2,1-5H3,(H,26,30)(H,27,28)/t18-;16-/m11/s1
InChIKeyKNCSQAAMRBPSSR-XRXIBTDESA-N
MW1073.10 g/mol
LogP8.28
Rot. Bonds16

About tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate (PubChem CID 159182861) has the molecular formula C48H69Cl2F2N9O10S and a molecular weight of 1073.10 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
PubChem CID159182861
Molecular FormulaC48H69Cl2F2N9O10S
Molecular Weight1073.10 g/mol
Exact Mass1071.42
IUPAC Nametert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
SMILESCOC(OC)c1[nH]nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1cc(F)ccc1Cl.COC(OC)c1nn(S(=O)(=O)N(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1cc(F)ccc1Cl
InChIInChI=1S/C25H37ClFN5O6S.C23H32ClFN4O4/c1-25(2,3)38-24(33)28-18-9-8-12-31(15-18)22-19(14-16-13-17(27)10-11-20(16)26)21(23(36-6)37-7)29-32(22)39(34,35)30(4)5;1-23(2,3)33-22(30)26-16-7-6-10-29(13-16)20-17(19(27-28-20)21(31-4)32-5)12-14-11-15(25)8-9-18(14)24/h10-11,13,18,23H,8-9,12,14-15H2,1-7H3,(H,28,33);8-9,11,16,21H,6-7,10,12-13H2,1-5H3,(H,26,30)(H,27,28)/t18-;16-/m11/s1
InChIKeyKNCSQAAMRBPSSR-XRXIBTDESA-N
XLogP8.28
TPSA203.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.10
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
CID 146031238
tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-2-(dimethylsulfamoyl)-5-formylpyrazol-3-yl]piperidin-3-yl]carbamate;4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
CID 161389669
[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamic acid
CID 69438374
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853972
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5,6-dimethylpyrazolo[1,5-a]pyrazin-4-one;tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-[3-methoxybutan-2-yl(methyl)carbamoyl]pyrazol-5-yl]piperidin-3-yl]carbamate;hydrochloride
CID 158947292
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate
CID 160757220
tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
CID 58853857
tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
CID 91148907
ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 143250949
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-3-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853896
(2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 69434115
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853978

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate (CID 159182861) is tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate is COC(OC)c1[nH]nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1cc(F)ccc1Cl.COC(OC)c1nn(S(=O)(=O)N(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1cc(F)ccc1Cl.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate?
The InChIKey is KNCSQAAMRBPSSR-XRXIBTDESA-N. The full InChI is InChI=1S/C25H37ClFN5O6S.C23H32ClFN4O4/c1-25(2,3)38-24(33)28-18-9-8-12-31(15-18)22-19(14-16-13-17(27)10-11-20(16)26)21(23(36-6)37-7)29-32(22)39(34,35)30(4)5;1-23(2,3)33-22(30)26-16-7-6-10-29(13-16)20-17(19(27-28-20)21(31-4)32-5)12-14-11-15(25)8-9-18(14)24/h10-11,13,18,23H,8-9,12,14-15H2,1-7H3,(H,28,33);8-9,11,16,21H,6-7,10,12-13H2,1-5H3,(H,26,30)(H,27,28)/t18-;16-/m11/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate has a molecular weight of 1073.10 g/mol, XLogP of 8.28, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 159182861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).