propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C20H25F3N6O2 — CID 155280498

IUPACpropan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCC(Cn1ccc2cnc(Nc3cnn(CC(=O)OC(C)C)c3)nc21)CC(F)(F)F
InChIInChI=1S/C20H25F3N6O2/c1-4-14(7-20(21,22)23)10-28-6-5-15-8-24-19(27-18(15)28)26-16-9-25-29(11-16)12-17(30)31-13(2)3/h5-6,8-9,11,13-14H,4,7,10,12H2,1-3H3,(H,24,26,27)
InChIKeyBOGYTDAAEQQEJY-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.30
Rot. Bonds9

About propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate

propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 155280498) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
PubChem CID155280498
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Namepropan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
SMILESCCC(Cn1ccc2cnc(Nc3cnn(CC(=O)OC(C)C)c3)nc21)CC(F)(F)F
InChIInChI=1S/C20H25F3N6O2/c1-4-14(7-20(21,22)23)10-28-6-5-15-8-24-19(27-18(15)28)26-16-9-25-29(11-16)12-17(30)31-13(2)3/h5-6,8-9,11,13-14H,4,7,10,12H2,1-3H3,(H,24,26,27)
InChIKeyBOGYTDAAEQQEJY-UHFFFAOYSA-N
XLogP4.30
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 155280498) is propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CCC(Cn1ccc2cnc(Nc3cnn(CC(=O)OC(C)C)c3)nc21)CC(F)(F)F.
What is the InChIKey of propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
The InChIKey is BOGYTDAAEQQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-4-14(7-20(21,22)23)10-28-6-5-15-8-24-19(27-18(15)28)26-16-9-25-29(11-16)12-17(30)31-13(2)3/h5-6,8-9,11,13-14H,4,7,10,12H2,1-3H3,(H,24,26,27).
What are the key properties of propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate?
propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 438.45 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[7-(2-ethyl-4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 155280498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).