tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate

C26H28BrN5O4 — CID 58259147

IUPACtert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(OC)c3c[nH]c4ncc(Br)cc34)cn2)cn1
InChIInChI=1S/C26H28BrN5O4/c1-26(2,3)36-25(33)32(15-16-6-9-22(34-4)29-11-16)21-8-7-17(12-28-21)23(35-5)20-14-31-24-19(20)10-18(27)13-30-24/h6-14,23H,15H2,1-5H3,(H,30,31)
InChIKeyPCXNOVHBKBXPET-UHFFFAOYSA-N
MW554.45 g/mol
LogP5.80
Rot. Bonds7

About tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate

tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate (PubChem CID 58259147) has the molecular formula C26H28BrN5O4 and a molecular weight of 554.45 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
PubChem CID58259147
Molecular FormulaC26H28BrN5O4
Molecular Weight554.45 g/mol
Exact Mass553.13
IUPAC Nametert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(OC)c3c[nH]c4ncc(Br)cc34)cn2)cn1
InChIInChI=1S/C26H28BrN5O4/c1-26(2,3)36-25(33)32(15-16-6-9-22(34-4)29-11-16)21-8-7-17(12-28-21)23(35-5)20-14-31-24-19(20)10-18(27)13-30-24/h6-14,23H,15H2,1-5H3,(H,30,31)
InChIKeyPCXNOVHBKBXPET-UHFFFAOYSA-N
XLogP5.80
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate (CID 58259147) is tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(OC)c3c[nH]c4ncc(Br)cc34)cn2)cn1.
What is the InChIKey of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
The InChIKey is PCXNOVHBKBXPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O4/c1-26(2,3)36-25(33)32(15-16-6-9-22(34-4)29-11-16)21-8-7-17(12-28-21)23(35-5)20-14-31-24-19(20)10-18(27)13-30-24/h6-14,23H,15H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate?
tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate has a molecular weight of 554.45 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(6-methoxy-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 58259147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).