tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate

C24H23ClF3N7O3 — CID 152562798

IUPACtert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(C(F)(F)F)nn2-c2ccc(Cn3ncc4cnc(Cl)nc43)cc2)C1
InChIInChI=1S/C24H23ClF3N7O3/c1-23(2,3)38-22(36)33-12-17(13-33)37-19-8-18(24(26,27)28)32-35(19)16-6-4-14(5-7-16)11-34-20-15(10-30-34)9-29-21(25)31-20/h4-10,17H,11-13H2,1-3H3
InChIKeyYPVUITUEJJYSLQ-UHFFFAOYSA-N
MW549.94 g/mol
LogP4.73
Rot. Bonds5

About tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate (PubChem CID 152562798) has the molecular formula C24H23ClF3N7O3 and a molecular weight of 549.94 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate
PubChem CID152562798
Molecular FormulaC24H23ClF3N7O3
Molecular Weight549.94 g/mol
Exact Mass549.15
IUPAC Nametert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(C(F)(F)F)nn2-c2ccc(Cn3ncc4cnc(Cl)nc43)cc2)C1
InChIInChI=1S/C24H23ClF3N7O3/c1-23(2,3)38-22(36)33-12-17(13-33)37-19-8-18(24(26,27)28)32-35(19)16-6-4-14(5-7-16)11-34-20-15(10-30-34)9-29-21(25)31-20/h4-10,17H,11-13H2,1-3H3
InChIKeyYPVUITUEJJYSLQ-UHFFFAOYSA-N
XLogP4.73
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.94
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate
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tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
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1-[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
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tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
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tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
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tert-butyl-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]carbamic acid
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tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate (CID 152562798) is tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(C(F)(F)F)nn2-c2ccc(Cn3ncc4cnc(Cl)nc43)cc2)C1.
What is the InChIKey of tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate?
The InChIKey is YPVUITUEJJYSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7O3/c1-23(2,3)38-22(36)33-12-17(13-33)37-19-8-18(24(26,27)28)32-35(19)16-6-4-14(5-7-16)11-34-20-15(10-30-34)9-29-21(25)31-20/h4-10,17H,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate has a molecular weight of 549.94 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 152562798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).