[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid

C56H63F2N15O12S — CID 167538352

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cccc(F)c1.C[C@@H](OC(=O)Cc1c(-c2ncc(NS(C)(=O)=O)cn2)cnn1C)c1cccc(F)c1.Cn1ncc(-c2ncc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O
InChIInChI=1S/C23H26FN5O4.C19H20FN5O4S.C14H17N5O4/c1-14(15-7-6-8-16(24)9-15)32-20(30)10-19-18(13-27-29(19)5)21-25-11-17(12-26-21)28-22(31)33-23(2,3)4;1-12(13-5-4-6-14(20)7-13)29-18(26)8-17-16(11-23-25(17)2)19-21-9-15(10-22-19)24-30(3,27)28;1-14(2,3)23-13(22)18-8-5-15-11(16-6-8)9-7-17-19(4)10(9)12(20)21/h6-9,11-14H,10H2,1-5H3,(H,28,31);4-7,9-12,24H,8H2,1-3H3;5-7H,1-4H3,(H,18,22)(H,20,21)/t14-;12-;/m11./s1
InChIKeyAVQFAEMATGEKPB-QUDZTJQOSA-N
MW1208.28 g/mol
LogP8.37
Rot. Bonds16

About [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid

[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid (PubChem CID 167538352) has the molecular formula C56H63F2N15O12S and a molecular weight of 1208.28 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
PubChem CID167538352
Molecular FormulaC56H63F2N15O12S
Molecular Weight1208.28 g/mol
Exact Mass1207.45
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
SMILESC[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cccc(F)c1.C[C@@H](OC(=O)Cc1c(-c2ncc(NS(C)(=O)=O)cn2)cnn1C)c1cccc(F)c1.Cn1ncc(-c2ncc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O
InChIInChI=1S/C23H26FN5O4.C19H20FN5O4S.C14H17N5O4/c1-14(15-7-6-8-16(24)9-15)32-20(30)10-19-18(13-27-29(19)5)21-25-11-17(12-26-21)28-22(31)33-23(2,3)4;1-12(13-5-4-6-14(20)7-13)29-18(26)8-17-16(11-23-25(17)2)19-21-9-15(10-22-19)24-30(3,27)28;1-14(2,3)23-13(22)18-8-5-15-11(16-6-8)9-7-17-19(4)10(9)12(20)21/h6-9,11-14H,10H2,1-5H3,(H,28,31);4-7,9-12,24H,8H2,1-3H3;5-7H,1-4H3,(H,18,22)(H,20,21)/t14-;12-;/m11./s1
InChIKeyAVQFAEMATGEKPB-QUDZTJQOSA-N
XLogP8.37
TPSA343.53 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.28
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid with MolForge

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Related Compounds

benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;heptatetracontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145-triheptacontayne;hydrochloride
CID 160594008
benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate;benzyl 2-[4-[2-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-oxoethyl]-5-fluoro-2-pyridinyl]acetate;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;hydrochloride
CID 161411271
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride
CID 167538285
tert-butyl N-(2-chloropyrimidin-5-yl)carbamate;2-chloropyrimidin-5-amine;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride
CID 167556222
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride
CID 167560870
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[4-(5-aminopyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid;hydrochloride
CID 167578963
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
CID 167606803
(1R)-1-(2-fluoro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
CID 167614418
[(1R)-1-(2-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid
CID 167616395

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid (CID 167538352) is [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid is C[C@@H](OC(=O)Cc1c(-c2ncc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cccc(F)c1.C[C@@H](OC(=O)Cc1c(-c2ncc(NS(C)(=O)=O)cn2)cnn1C)c1cccc(F)c1.Cn1ncc(-c2ncc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
The InChIKey is AVQFAEMATGEKPB-QUDZTJQOSA-N. The full InChI is InChI=1S/C23H26FN5O4.C19H20FN5O4S.C14H17N5O4/c1-14(15-7-6-8-16(24)9-15)32-20(30)10-19-18(13-27-29(19)5)21-25-11-17(12-26-21)28-22(31)33-23(2,3)4;1-12(13-5-4-6-14(20)7-13)29-18(26)8-17-16(11-23-25(17)2)19-21-9-15(10-22-19)24-30(3,27)28;1-14(2,3)23-13(22)18-8-5-15-11(16-6-8)9-7-17-19(4)10(9)12(20)21/h6-9,11-14H,10H2,1-5H3,(H,28,31);4-7,9-12,24H,8H2,1-3H3;5-7H,1-4H3,(H,18,22)(H,20,21)/t14-;12-;/m11./s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid?
[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid has a molecular weight of 1208.28 g/mol, XLogP of 8.37, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-(methanesulfonamido)pyrimidin-2-yl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(3-fluorophenyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 167538352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).