tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

C23H27FN8O2 — CID 86729211

IUPACtert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCn1cc(-c2cc3nccn3c(-c3cnn(C4(CCF)CN(C(=O)OC(C)(C)C)C4)c3)n2)cn1
InChIInChI=1S/C23H27FN8O2/c1-22(2,3)34-21(33)30-14-23(15-30,5-6-24)32-13-17(11-27-32)20-28-18(16-10-26-29(4)12-16)9-19-25-7-8-31(19)20/h7-13H,5-6,14-15H2,1-4H3
InChIKeyUCJUAKLDURVPDY-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 86729211) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID86729211
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Nametert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCn1cc(-c2cc3nccn3c(-c3cnn(C4(CCF)CN(C(=O)OC(C)(C)C)C4)c3)n2)cn1
InChIInChI=1S/C23H27FN8O2/c1-22(2,3)34-21(33)30-14-23(15-30,5-6-24)32-13-17(11-27-32)20-28-18(16-10-26-29(4)12-16)9-19-25-7-8-31(19)20/h7-13H,5-6,14-15H2,1-4H3
InChIKeyUCJUAKLDURVPDY-UHFFFAOYSA-N
XLogP3.30
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 86729211) is tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is Cn1cc(-c2cc3nccn3c(-c3cnn(C4(CCF)CN(C(=O)OC(C)(C)C)C4)c3)n2)cn1.
What is the InChIKey of tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is UCJUAKLDURVPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-22(2,3)34-21(33)30-14-23(15-30,5-6-24)32-13-17(11-27-32)20-28-18(16-10-26-29(4)12-16)9-19-25-7-8-31(19)20/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 86729211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).