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

C25H30BrN5O5 — CID 68935566

IUPACtert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(-c2cnc3c(c2)c(Br)cn3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C25H30BrN5O5/c1-24(2,3)35-22(33)27-10-9-20(32)30-19-8-7-15(12-28-19)16-11-17-18(26)14-31(21(17)29-13-16)23(34)36-25(4,5)6/h7-8,11-14H,9-10H2,1-6H3,(H,27,33)(H,28,30,32)
InChIKeyVUMWTFBHGGQMIG-UHFFFAOYSA-N
MW560.45 g/mol
LogP5.50
Rot. Bonds5

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

tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 68935566) has the molecular formula C25H30BrN5O5 and a molecular weight of 560.45 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID68935566
Molecular FormulaC25H30BrN5O5
Molecular Weight560.45 g/mol
Exact Mass559.14
IUPAC Nametert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(-c2cnc3c(c2)c(Br)cn3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C25H30BrN5O5/c1-24(2,3)35-22(33)27-10-9-20(32)30-19-8-7-15(12-28-19)16-11-17-18(26)14-31(21(17)29-13-16)23(34)36-25(4,5)6/h7-8,11-14H,9-10H2,1-6H3,(H,27,33)(H,28,30,32)
InChIKeyVUMWTFBHGGQMIG-UHFFFAOYSA-N
XLogP5.50
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl N-[3-[[5-(hydroxymethyl)-2-pyridinyl]amino]-3-oxopropyl]carbamate
CID 167767355
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tert-butyl N-[3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
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tert-butyl 3-bromo-5-piperidin-1-ylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 175130230
tert-butyl N-[3-oxo-3-(pyrazin-2-ylamino)propyl]carbamate
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tert-butyl N-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]carbamate
CID 86671106
tert-butyl N-[3-oxo-3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]propyl]carbamate
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CID 73013576
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
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CID 108537195
tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
CID 162755844
tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate
CID 52936926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 68935566) is tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(-c2cnc3c(c2)c(Br)cn3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is VUMWTFBHGGQMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O5/c1-24(2,3)35-22(33)27-10-9-20(32)30-19-8-7-15(12-28-19)16-11-17-18(26)14-31(21(17)29-13-16)23(34)36-25(4,5)6/h7-8,11-14H,9-10H2,1-6H3,(H,27,33)(H,28,30,32).
What are the key properties of tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 560.45 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 68935566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).