tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate

C20H26ClF3N6O2 — CID 170317913

IUPACtert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C20H26ClF3N6O2/c1-5-14-15(26-17-25-10-13(16(21)27-17)20(22,23)24)11-30(28-14)12-6-8-29(9-7-12)18(31)32-19(2,3)4/h10-12H,5-9H2,1-4H3,(H,25,26,27)
InChIKeyHMNCJOVPEMBZAF-UHFFFAOYSA-N
MW474.92 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 170317913) has the molecular formula C20H26ClF3N6O2 and a molecular weight of 474.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID170317913
Molecular FormulaC20H26ClF3N6O2
Molecular Weight474.92 g/mol
Exact Mass474.18
IUPAC Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C20H26ClF3N6O2/c1-5-14-15(26-17-25-10-13(16(21)27-17)20(22,23)24)11-30(28-14)12-6-8-29(9-7-12)18(31)32-19(2,3)4/h10-12H,5-9H2,1-4H3,(H,25,26,27)
InChIKeyHMNCJOVPEMBZAF-UHFFFAOYSA-N
XLogP5.22
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 168889391
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 86675844
tert-butyl 4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 168889172
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 88577009
tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 163524055
tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 168889688
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylate
CID 87541779
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 142695853
tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 71232246
tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate
CID 168889076
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 155458519
tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 155688640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate (CID 170317913) is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate is CCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HMNCJOVPEMBZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N6O2/c1-5-14-15(26-17-25-10-13(16(21)27-17)20(22,23)24)11-30(28-14)12-6-8-29(9-7-12)18(31)32-19(2,3)4/h10-12H,5-9H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 474.92 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170317913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).