tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate

C19H24ClF3N4O2 — CID 171417165

IUPACtert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCn2c(C(F)(F)F)cc3c(Cl)ncnc32)CC1
InChIInChI=1S/C19H24ClF3N4O2/c1-18(2,3)29-17(28)26-7-4-12(5-8-26)6-9-27-14(19(21,22)23)10-13-15(20)24-11-25-16(13)27/h10-12H,4-9H2,1-3H3
InChIKeyFHWDKUPOLLKLFP-UHFFFAOYSA-N
MW432.87 g/mol
LogP5.14
Rot. Bonds3

About tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate (PubChem CID 171417165) has the molecular formula C19H24ClF3N4O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
PubChem CID171417165
Molecular FormulaC19H24ClF3N4O2
Molecular Weight432.87 g/mol
Exact Mass432.15
IUPAC Nametert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCn2c(C(F)(F)F)cc3c(Cl)ncnc32)CC1
InChIInChI=1S/C19H24ClF3N4O2/c1-18(2,3)29-17(28)26-7-4-12(5-8-26)6-9-27-14(19(21,22)23)10-13-15(20)24-11-25-16(13)27/h10-12H,4-9H2,1-3H3
InChIKeyFHWDKUPOLLKLFP-UHFFFAOYSA-N
XLogP5.14
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 4-[[(6-chloro-5-methylpyrimidin-4-yl)-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 87308644
tert-butyl 4-[2-(2,4,5-trimethylimidazol-1-yl)ethyl]piperidine-1-carboxylate
CID 23084142
tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 86267273
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 170931453
tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630449
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate
CID 170007662
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
CID 90008246
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 67955124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate (CID 171417165) is tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCn2c(C(F)(F)F)cc3c(Cl)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is FHWDKUPOLLKLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF3N4O2/c1-18(2,3)29-17(28)26-7-4-12(5-8-26)6-9-27-14(19(21,22)23)10-13-15(20)24-11-25-16(13)27/h10-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 432.87 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 171417165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).