tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

C29H27ClF6N8O3 — CID 71537818

IUPACtert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(C(F)(F)F)c(Nc2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C29H27ClF6N8O3/c1-14-6-7-17(39-25(45)38-16-8-9-20(30)18(11-16)28(31,32)33)12-21(14)40-24-37-13-19(29(34,35)36)23(42-24)41-22-10-15(2)44(43-22)26(46)47-27(3,4)5/h6-13H,1-5H3,(H2,38,39,45)(H2,37,40,41,42,43)
InChIKeyGDORXAZOZLWVDT-UHFFFAOYSA-N
MW685.03 g/mol
LogP8.90
Rot. Bonds6

About tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 71537818) has the molecular formula C29H27ClF6N8O3 and a molecular weight of 685.03 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID71537818
Molecular FormulaC29H27ClF6N8O3
Molecular Weight685.03 g/mol
Exact Mass684.18
IUPAC Nametert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(C(F)(F)F)c(Nc2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C29H27ClF6N8O3/c1-14-6-7-17(39-25(45)38-16-8-9-20(30)18(11-16)28(31,32)33)12-21(14)40-24-37-13-19(29(34,35)36)23(42-24)41-22-10-15(2)44(43-22)26(46)47-27(3,4)5/h6-13H,1-5H3,(H2,38,39,45)(H2,37,40,41,42,43)
InChIKeyGDORXAZOZLWVDT-UHFFFAOYSA-N
XLogP8.90
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.03
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (CID 71537818) is tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1ncc(C(F)(F)F)c(Nc2cc(C)n(C(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is GDORXAZOZLWVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF6N8O3/c1-14-6-7-17(39-25(45)38-16-8-9-20(30)18(11-16)28(31,32)33)12-21(14)40-24-37-13-19(29(34,35)36)23(42-24)41-22-10-15(2)44(43-22)26(46)47-27(3,4)5/h6-13H,1-5H3,(H2,38,39,45)(H2,37,40,41,42,43).
What are the key properties of tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 685.03 g/mol, XLogP of 8.90, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 71537818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).