tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C18H20F3N5O3 — CID 24777039

IUPACtert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CC(F)(F)F)C1=O
InChIInChI=1S/C18H20F3N5O3/c1-17(2,3)29-16(28)25-7-5-12-10(14(25)27)8-13(26(12)9-18(19,20)21)11-4-6-23-15(22)24-11/h4,6,8H,5,7,9H2,1-3H3,(H2,22,23,24)
InChIKeyWIMNLQSXUNNPLY-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 24777039) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID24777039
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Nametert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CC(F)(F)F)C1=O
InChIInChI=1S/C18H20F3N5O3/c1-17(2,3)29-16(28)25-7-5-12-10(14(25)27)8-13(26(12)9-18(19,20)21)11-4-6-23-15(22)24-11/h4,6,8H,5,7,9H2,1-3H3,(H2,22,23,24)
InChIKeyWIMNLQSXUNNPLY-UHFFFAOYSA-N
XLogP3.02
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 24777039) is tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CC(F)(F)F)C1=O.
What is the InChIKey of tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is WIMNLQSXUNNPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-17(2,3)29-16(28)25-7-5-12-10(14(25)27)8-13(26(12)9-18(19,20)21)11-4-6-23-15(22)24-11/h4,6,8H,5,7,9H2,1-3H3,(H2,22,23,24).
What are the key properties of tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminopyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 24777039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).