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

C18H22ClF3N6O2 — CID 154930966

IUPACtert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Cl)ncc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H22ClF3N6O2/c1-17(2,3)30-16(29)27-6-4-12(5-7-27)28-10-11(8-24-28)25-14-13(18(20,21)22)9-23-15(19)26-14/h8-10,12H,4-7H2,1-3H3,(H,23,25,26)
InChIKeyNKRSWWSTPKFWRU-UHFFFAOYSA-N
MW446.86 g/mol
LogP4.66
Rot. Bonds3

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

tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 154930966) has the molecular formula C18H22ClF3N6O2 and a molecular weight of 446.86 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID154930966
Molecular FormulaC18H22ClF3N6O2
Molecular Weight446.86 g/mol
Exact Mass446.14
IUPAC Nametert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Cl)ncc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H22ClF3N6O2/c1-17(2,3)30-16(29)27-6-4-12(5-7-27)28-10-11(8-24-28)25-14-13(18(20,21)22)9-23-15(19)26-14/h8-10,12H,4-7H2,1-3H3,(H,23,25,26)
InChIKeyNKRSWWSTPKFWRU-UHFFFAOYSA-N
XLogP4.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(r)-t-Butyl 4-(2-chloro-4-((1,5-dimethyl-1h-pyrazol-3-yl)amino)pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485104
2-Methyl-N-{1-[5-(piperidin-1-YL)pyrimidin-4-YL]-1H-pyrazol-4-YL}propanamide
CID 53190057
tert-Butyl 4-(4-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86712281
tert-Butyl 4-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1H-pyrazole-1-carboxylate
CID 86712334
4-[4-[[4-Chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 90000855
N-cyclopropyl-4-fluoro-1-[4-(4-methylpyrazol-1-yl)pyrimidin-5-yl]piperidine-4-carboxamide
CID 118450785
tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate
CID 121347793
1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone
CID 123618628
1-[(2R)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone
CID 123786893
tert-butyl N-[1-[5-cyano-6-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]-5,5-difluoropiperidin-3-yl]carbamate
CID 124110279
tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
CID 146275461
tert-butyl 4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
CID 146275463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 154930966) is tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Cl)ncc3C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NKRSWWSTPKFWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N6O2/c1-17(2,3)30-16(29)27-6-4-12(5-7-27)28-10-11(8-24-28)25-14-13(18(20,21)22)9-23-15(19)26-14/h8-10,12H,4-7H2,1-3H3,(H,23,25,26).
What are the key properties of tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 446.86 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154930966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).