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

C46H62Cl2F2N10O11S2 — CID 161389669

IUPACtert-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
SMILESCN(C)S(=O)(=O)n1nc(C(=O)O)c(Cc2cc(F)ccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.CN(C)S(=O)(=O)n1nc(C=O)c(Cc2cc(F)ccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31ClFN5O6S.C23H31ClFN5O5S/c1-23(2,3)36-22(33)26-16-7-6-10-29(13-16)20-17(12-14-11-15(25)8-9-18(14)24)19(21(31)32)27-30(20)37(34,35)28(4)5;1-23(2,3)35-22(32)26-17-7-6-10-29(13-17)21-18(12-15-11-16(25)8-9-19(15)24)20(14-31)27-30(21)36(33,34)28(4)5/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,26,33)(H,31,32);8-9,11,14,17H,6-7,10,12-13H2,1-5H3,(H,26,32)/t16-;17-/m11/s1
InChIKeyVSUXRGLMPYOPBQ-UEDZBYTHSA-N
MW1104.10 g/mol
LogP6.34
Rot. Bonds14

About 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

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 (PubChem CID 161389669) has the molecular formula C46H62Cl2F2N10O11S2 and a molecular weight of 1104.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161389669
Molecular FormulaC46H62Cl2F2N10O11S2
Molecular Weight1104.10 g/mol
Exact Mass1102.34
IUPAC Nametert-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
SMILESCN(C)S(=O)(=O)n1nc(C(=O)O)c(Cc2cc(F)ccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.CN(C)S(=O)(=O)n1nc(C=O)c(Cc2cc(F)ccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31ClFN5O6S.C23H31ClFN5O5S/c1-23(2,3)36-22(33)26-16-7-6-10-29(13-16)20-17(12-14-11-15(25)8-9-18(14)24)19(21(31)32)27-30(20)37(34,35)28(4)5;1-23(2,3)35-22(32)26-17-7-6-10-29(13-17)21-18(12-15-11-16(25)8-9-19(15)24)20(14-31)27-30(21)36(33,34)28(4)5/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,26,33)(H,31,32);8-9,11,14,17H,6-7,10,12-13H2,1-5H3,(H,26,32)/t16-;17-/m11/s1
InChIKeyVSUXRGLMPYOPBQ-UEDZBYTHSA-N
XLogP6.34
TPSA247.91 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.10
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 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]-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
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853972
(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
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
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
3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate
CID 157053188
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
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
[(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-formylphenyl)piperidin-3-yl]carbamate
CID 124678829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)S(=O)(=O)n1nc(C(=O)O)c(Cc2cc(F)ccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.CN(C)S(=O)(=O)n1nc(C=O)c(Cc2cc(F)ccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is VSUXRGLMPYOPBQ-UEDZBYTHSA-N. The full InChI is InChI=1S/C23H31ClFN5O6S.C23H31ClFN5O5S/c1-23(2,3)36-22(33)26-16-7-6-10-29(13-16)20-17(12-14-11-15(25)8-9-18(14)24)19(21(31)32)27-30(20)37(34,35)28(4)5;1-23(2,3)35-22(32)26-17-7-6-10-29(13-17)21-18(12-15-11-16(25)8-9-19(15)24)20(14-31)27-30(21)36(33,34)28(4)5/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,26,33)(H,31,32);8-9,11,14,17H,6-7,10,12-13H2,1-5H3,(H,26,32)/t16-;17-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1104.10 g/mol, XLogP of 6.34, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161389669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).