tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C22H25BrN4O4 — CID 68942205

IUPACtert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cnc3c(c2)c(Br)cn3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H25BrN4O4/c1-21(2,3)30-19(28)26-17-8-7-13(10-24-17)14-9-15-16(23)12-27(18(15)25-11-14)20(29)31-22(4,5)6/h7-12H,1-6H3,(H,24,26,28)
InChIKeySNZDKBGMLBTIEM-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.99
Rot. Bonds2

About tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 68942205) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID68942205
Molecular FormulaC22H25BrN4O4
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC Nametert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cnc3c(c2)c(Br)cn3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H25BrN4O4/c1-21(2,3)30-19(28)26-17-8-7-13(10-24-17)14-9-15-16(23)12-27(18(15)25-11-14)20(29)31-22(4,5)6/h7-12H,1-6H3,(H,24,26,28)
InChIKeySNZDKBGMLBTIEM-UHFFFAOYSA-N
XLogP5.99
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 68942205) is tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cnc3c(c2)c(Br)cn3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is SNZDKBGMLBTIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-21(2,3)30-19(28)26-17-8-7-13(10-24-17)14-9-15-16(23)12-27(18(15)25-11-14)20(29)31-22(4,5)6/h7-12H,1-6H3,(H,24,26,28).
What are the key properties of tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 489.37 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 68942205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).