tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C25H35F3N6O3 — CID 155688640

IUPACtert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC1CCC(n2cc(-c3nc(NC4CCN(C(=O)OC(C)(C)C)CC4)ncc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H35F3N6O3/c1-24(2,3)37-23(35)33-11-9-17(10-12-33)31-22-29-14-20(25(26,27)28)21(32-22)16-13-30-34(15-16)18-5-7-19(36-4)8-6-18/h13-15,17-19H,5-12H2,1-4H3,(H,29,31,32)
InChIKeyHGSJBNWJDKLLPS-UHFFFAOYSA-N
MW524.59 g/mol
LogP5.30
Rot. Bonds5

About tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 155688640) has the molecular formula C25H35F3N6O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID155688640
Molecular FormulaC25H35F3N6O3
Molecular Weight524.59 g/mol
Exact Mass524.27
IUPAC Nametert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC1CCC(n2cc(-c3nc(NC4CCN(C(=O)OC(C)(C)C)CC4)ncc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H35F3N6O3/c1-24(2,3)37-23(35)33-11-9-17(10-12-33)31-22-29-14-20(25(26,27)28)21(32-22)16-13-30-34(15-16)18-5-7-19(36-4)8-6-18/h13-15,17-19H,5-12H2,1-4H3,(H,29,31,32)
InChIKeyHGSJBNWJDKLLPS-UHFFFAOYSA-N
XLogP5.30
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
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4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
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tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
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4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
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4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
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tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134512059
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-ethylpyrazol-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 155688640) is tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is COC1CCC(n2cc(-c3nc(NC4CCN(C(=O)OC(C)(C)C)CC4)ncc3C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is HGSJBNWJDKLLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N6O3/c1-24(2,3)37-23(35)33-11-9-17(10-12-33)31-22-29-14-20(25(26,27)28)21(32-22)16-13-30-34(15-16)18-5-7-19(36-4)8-6-18/h13-15,17-19H,5-12H2,1-4H3,(H,29,31,32).
What are the key properties of tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 524.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[1-(4-methoxycyclohexyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155688640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).