tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate

C22H22ClFN2O3 — CID 160942284

IUPACtert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)c1cc2cc(Cl)cnc2[nH]1)Cc1ccc(F)cc1
InChIInChI=1S/C22H22ClFN2O3/c1-22(2,3)29-21(28)15(8-13-4-6-17(24)7-5-13)11-19(27)18-10-14-9-16(23)12-25-20(14)26-18/h4-7,9-10,12,15H,8,11H2,1-3H3,(H,25,26)/t15-/m1/s1
InChIKeyOZVBJHRCJWZVTR-OAHLLOKOSA-N
MW416.88 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate

tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate (PubChem CID 160942284) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate
PubChem CID160942284
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Nametert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)c1cc2cc(Cl)cnc2[nH]1)Cc1ccc(F)cc1
InChIInChI=1S/C22H22ClFN2O3/c1-22(2,3)29-21(28)15(8-13-4-6-17(24)7-5-13)11-19(27)18-10-14-9-16(23)12-25-20(14)26-18/h4-7,9-10,12,15H,8,11H2,1-3H3,(H,25,26)/t15-/m1/s1
InChIKeyOZVBJHRCJWZVTR-OAHLLOKOSA-N
XLogP5.13
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate?
The IUPAC name of tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate (CID 160942284) is tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate is CC(C)(C)OC(=O)[C@@H](CC(=O)c1cc2cc(Cl)cnc2[nH]1)Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate?
The InChIKey is OZVBJHRCJWZVTR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-22(2,3)29-21(28)15(8-13-4-6-17(24)7-5-13)11-19(27)18-10-14-9-16(23)12-25-20(14)26-18/h4-7,9-10,12,15H,8,11H2,1-3H3,(H,25,26)/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate?
tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate has a molecular weight of 416.88 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-[(4-fluorophenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 160942284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).