tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate

C59H59F12N17O8 — CID 160784323

IUPACtert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)c1cn(-c2cncc(F)c2)nc1C(F)(F)F.CN(C(=O)OC(C)(C)C)c1cc(-c2cncnc2)n(C)n1.CN(C(=O)OC(C)(C)C)c1cn(-c2cncc(F)c2)nc1C(F)(F)F.CN(C(=O)Oc1ccccc1)c1cn(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C17H12F4N4O2.C15H16F4N4O2.C14H19N5O2.C13H12F4N4O2/c1-24(16(26)27-13-5-3-2-4-6-13)14-10-25(23-15(14)17(19,20)21)12-7-11(18)8-22-9-12;1-14(2,3)25-13(24)22(4)11-8-23(21-12(11)15(17,18)19)10-5-9(16)6-20-7-10;1-14(2,3)21-13(20)18(4)12-6-11(19(5)17-12)10-7-15-9-16-8-10;1-3-23-12(22)20(2)10-7-21(19-11(10)13(15,16)17)9-4-8(14)5-18-6-9/h2-10H,1H3;5-8H,1-4H3;6-9H,1-5H3;4-7H,3H2,1-2H3
InChIKeySAZSNMCMKUKHRU-UHFFFAOYSA-N
MW1362.21 g/mol
LogP13.12
Rot. Bonds10

About tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate

tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate (PubChem CID 160784323) has the molecular formula C59H59F12N17O8 and a molecular weight of 1362.21 g/mol. Its IUPAC name is tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate
PubChem CID160784323
Molecular FormulaC59H59F12N17O8
Molecular Weight1362.21 g/mol
Exact Mass1361.45
IUPAC Nametert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)c1cn(-c2cncc(F)c2)nc1C(F)(F)F.CN(C(=O)OC(C)(C)C)c1cc(-c2cncnc2)n(C)n1.CN(C(=O)OC(C)(C)C)c1cn(-c2cncc(F)c2)nc1C(F)(F)F.CN(C(=O)Oc1ccccc1)c1cn(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C17H12F4N4O2.C15H16F4N4O2.C14H19N5O2.C13H12F4N4O2/c1-24(16(26)27-13-5-3-2-4-6-13)14-10-25(23-15(14)17(19,20)21)12-7-11(18)8-22-9-12;1-14(2,3)25-13(24)22(4)11-8-23(21-12(11)15(17,18)19)10-5-9(16)6-20-7-10;1-14(2,3)21-13(20)18(4)12-6-11(19(5)17-12)10-7-15-9-16-8-10;1-3-23-12(22)20(2)10-7-21(19-11(10)13(15,16)17)9-4-8(14)5-18-6-9/h2-10H,1H3;5-8H,1-4H3;6-9H,1-5H3;4-7H,3H2,1-2H3
InChIKeySAZSNMCMKUKHRU-UHFFFAOYSA-N
XLogP13.12
TPSA253.89 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.21
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

1-[3,5-Dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazol-1-yl]ethanone;ethyl 4-[6-[4-(difluoromethoxy)anilino]pyrazin-2-yl]-3,5-dimethylpyrazole-1-carboxylate;ethyl 3,5-dimethyl-4-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]pyrazole-1-carboxylate
CID 122555254
tert-butyl 4-[3-fluoro-5-[2-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate;N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;4-[3-fluoro-5-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 157133710
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine;methane;2-methoxypyridine
CID 157831674
ethyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;1-ethyl-3-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;phenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;tris(sulfur dioxide)
CID 157969353
1-ethyl-3-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;5-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;phenyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;tris(sulfur dioxide)
CID 158064995
3-Methyl-5-phenylpyrazolo[1,5-a]pyridine;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine;5-phenylpyrazolo[1,5-a]pyridine;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
CID 158614642
2,4-Dimethyl-3-(1-methylpyrazol-3-yl)pyridine;3,6-dimethyl-2-(1-methylpyrazol-3-yl)pyridine;2,5-dimethyl-3-pyrazol-1-ylpyridine;3-fluoro-4-methyl-5-(1-methylpyrazol-3-yl)pyridine;4-fluoro-3-methyl-2-(1-methylpyrazol-3-yl)pyridine;5-fluoro-2-methyl-3-(1-methylpyrazol-3-yl)pyridine;3-fluoro-4-methyl-5-pyrazol-1-ylpyridine;2-methoxy-4-methyl-5-(1-methylpyrazol-3-yl)pyridine;2-methyl-3-(1-methylpyrazol-3-yl)pyridine;4-methyl-3-(1-methylpyrazol-3-yl)pyridine;3-methyl-4-pyrazol-1-ylpyridine;4-methyl-3-pyrazol-1-ylpyridine;3-methyl-2-pyrazol-1-yl-5-(trifluoromethyl)pyridine
CID 158936758
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine;2-methoxypyridine
CID 159048454
N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163280319
N-[6-(difluoromethoxy)-5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide;N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoropyrimidin-2-yl]amino]-6-methyl-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide;N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-2-morpholin-4-yl-6-(trifluoromethoxy)-3-pyridinyl]prop-2-enamide
CID 163634315
3-isocyano-N-(3,3,3-trifluoropropyl)-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxamide;phenyl 3-isocyano-6-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate;3,3,3-trifluoropropan-1-amine
CID 165011535
1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
CID 167694724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate (CID 160784323) is tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate is CCOC(=O)N(C)c1cn(-c2cncc(F)c2)nc1C(F)(F)F.CN(C(=O)OC(C)(C)C)c1cc(-c2cncnc2)n(C)n1.CN(C(=O)OC(C)(C)C)c1cn(-c2cncc(F)c2)nc1C(F)(F)F.CN(C(=O)Oc1ccccc1)c1cn(-c2cncc(F)c2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate?
The InChIKey is SAZSNMCMKUKHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O2.C15H16F4N4O2.C14H19N5O2.C13H12F4N4O2/c1-24(16(26)27-13-5-3-2-4-6-13)14-10-25(23-15(14)17(19,20)21)12-7-11(18)8-22-9-12;1-14(2,3)25-13(24)22(4)11-8-23(21-12(11)15(17,18)19)10-5-9(16)6-20-7-10;1-14(2,3)21-13(20)18(4)12-6-11(19(5)17-12)10-7-15-9-16-8-10;1-3-23-12(22)20(2)10-7-21(19-11(10)13(15,16)17)9-4-8(14)5-18-6-9/h2-10H,1H3;5-8H,1-4H3;6-9H,1-5H3;4-7H,3H2,1-2H3.
What are the key properties of tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate?
tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate has a molecular weight of 1362.21 g/mol, XLogP of 13.12, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;tert-butyl N-methyl-N-(1-methyl-5-pyrimidin-5-ylpyrazol-3-yl)carbamate;ethyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate;phenyl N-[1-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-methylcarbamate is sourced from PubChem (CID 160784323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).