tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

C35H36ClF4N5O5 — CID 158961512

IUPACtert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C35H36ClF4N5O5/c1-19-9-10-21(14-23(46)15-22-11-12-26(36)25(17-22)35(38,39)40)16-24(19)29-41-18-27(37)30(42-29)44(31(47)49-33(3,4)5)28-13-20(2)45(43-28)32(48)50-34(6,7)8/h9-13,16-18H,14-15H2,1-8H3
InChIKeyYVUDFOJCDMDSFG-UHFFFAOYSA-N
MW718.15 g/mol
LogP8.98
Rot. Bonds7

About tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 158961512) has the molecular formula C35H36ClF4N5O5 and a molecular weight of 718.15 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID158961512
Molecular FormulaC35H36ClF4N5O5
Molecular Weight718.15 g/mol
Exact Mass717.23
IUPAC Nametert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C35H36ClF4N5O5/c1-19-9-10-21(14-23(46)15-22-11-12-26(36)25(17-22)35(38,39)40)16-24(19)29-41-18-27(37)30(42-29)44(31(47)49-33(3,4)5)28-13-20(2)45(43-28)32(48)50-34(6,7)8/h9-13,16-18H,14-15H2,1-8H3
InChIKeyYVUDFOJCDMDSFG-UHFFFAOYSA-N
XLogP8.98
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.15
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-chloro-4-fluorophenyl)-N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-N-methylacetamide
CID 17818817
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]methyl]phenyl]propan-2-one
CID 59173711
Tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 71537819
Tert-butyl 3-[[2-[5-[1-[4-chloro-3-(trifluoromethyl)anilino]ethylamino]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 117797101
Tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-5-(trifluoromethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 117797210
tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-[2-[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-9H-fluoren-1-yl]-3-oxopropyl]-N-methylcarbamate
CID 152585590
tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride
CID 158961510
Tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene
CID 160698161
tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169003935
Tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 158262523
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one
CID 158961511
Tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 160698162

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (CID 158961512) is tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is Cc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is YVUDFOJCDMDSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF4N5O5/c1-19-9-10-21(14-23(46)15-22-11-12-26(36)25(17-22)35(38,39)40)16-24(19)29-41-18-27(37)30(42-29)44(31(47)49-33(3,4)5)28-13-20(2)45(43-28)32(48)50-34(6,7)8/h9-13,16-18H,14-15H2,1-8H3.
What are the key properties of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 718.15 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 158961512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).