tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate

C21H27F3N4O3 — CID 169043618

IUPACtert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2nc(OCCC(F)(F)F)ccc2C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H27F3N4O3/c1-20(2,3)31-19(29)28-11-7-14(13-28)15-5-6-17(30-12-9-21(22,23)24)25-18(15)16-8-10-27(4)26-16/h5-6,8,10,14H,7,9,11-13H2,1-4H3
InChIKeyRAILPZOYYOONGH-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 169043618) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID169043618
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Nametert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2nc(OCCC(F)(F)F)ccc2C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C21H27F3N4O3/c1-20(2,3)31-19(29)28-11-7-14(13-28)15-5-6-17(30-12-9-21(22,23)24)25-18(15)16-8-10-27(4)26-16/h5-6,8,10,14H,7,9,11-13H2,1-4H3
InChIKeyRAILPZOYYOONGH-UHFFFAOYSA-N
XLogP4.54
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate (CID 169043618) is tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate is Cn1ccc(-c2nc(OCCC(F)(F)F)ccc2C2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is RAILPZOYYOONGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-20(2,3)31-19(29)28-11-7-14(13-28)15-5-6-17(30-12-9-21(22,23)24)25-18(15)16-8-10-27(4)26-16/h5-6,8,10,14H,7,9,11-13H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1-methylpyrazol-3-yl)-6-(3,3,3-trifluoropropoxy)-3-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169043618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).