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

C36H40ClF4N5O4 — CID 160698162

IUPACtert-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
SMILESCc1ccc(CC(C)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/C36H40ClF4N5O4/c1-20(15-24-12-13-27(37)26(18-24)36(39,40)41)14-23-11-10-21(2)25(17-23)30-42-19-28(38)31(43-30)45(32(47)49-34(4,5)6)29-16-22(3)46(44-29)33(48)50-35(7,8)9/h10-13,16-20H,14-15H2,1-9H3
InChIKeyZEVMMORKXFTUNT-UHFFFAOYSA-N
MW718.19 g/mol
LogP10.05
Rot. Bonds7

About 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

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 (PubChem CID 160698162) has the molecular formula C36H40ClF4N5O4 and a molecular weight of 718.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160698162
Molecular FormulaC36H40ClF4N5O4
Molecular Weight718.19 g/mol
Exact Mass717.27
IUPAC Nametert-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
SMILESCc1ccc(CC(C)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/C36H40ClF4N5O4/c1-20(15-24-12-13-27(37)26(18-24)36(39,40)41)14-23-11-10-21(2)25(17-23)30-42-19-28(38)31(43-30)45(32(47)49-34(4,5)6)29-16-22(3)46(44-29)33(48)50-35(7,8)9/h10-13,16-20H,14-15H2,1-9H3
InChIKeyZEVMMORKXFTUNT-UHFFFAOYSA-N
XLogP10.05
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.19
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

5-(1-(t-Butoxycarbonyl)-1,2,3,6-tetrahydropyrid-4-yl)-7-(2-chloro-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 22346580
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]pyridin-2-yl]carbamate
CID 23080645
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 57781971
tert-butyl N-[6-(2-chlorophenyl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
CID 68921771
Tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-methylpyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 71537526
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
4-{2-[(t-Butoxycarbonyl)(2,2,2-trifluoroethyl)amino]-pyridin-4-yl}-1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)-1H-pyrazole
CID 86760569
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate
CID 87823044
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)carbamate
CID 87823177
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate
CID 87824358
tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
CID 117796602
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CC(C)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-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is ZEVMMORKXFTUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF4N5O4/c1-20(15-24-12-13-27(37)26(18-24)36(39,40)41)14-23-11-10-21(2)25(17-23)30-42-19-28(38)31(43-30)45(32(47)49-34(4,5)6)29-16-22(3)46(44-29)33(48)50-35(7,8)9/h10-13,16-20H,14-15H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 718.19 g/mol, XLogP of 10.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160698162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).