N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide

C28H32BrN5O4 — CID 121433213

IUPACN-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide
SMILESCCCOCN(C(C)=O)c1cc(-c2c(-c3ccc(OC)cn3)c3ncc(Br)cc3n2COCCC)ccn1
InChIInChI=1S/C28H32BrN5O4/c1-5-11-37-17-33(19(3)35)25-13-20(9-10-30-25)28-26(23-8-7-22(36-4)16-31-23)27-24(14-21(29)15-32-27)34(28)18-38-12-6-2/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3
InChIKeyUMWAJCSONACFCB-UHFFFAOYSA-N
MW582.50 g/mol
LogP6.05
Rot. Bonds12

About N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide

N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide (PubChem CID 121433213) has the molecular formula C28H32BrN5O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide.

Molecular Properties

Compound NameN-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide
PubChem CID121433213
Molecular FormulaC28H32BrN5O4
Molecular Weight582.50 g/mol
Exact Mass581.16
IUPAC NameN-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide
SMILESCCCOCN(C(C)=O)c1cc(-c2c(-c3ccc(OC)cn3)c3ncc(Br)cc3n2COCCC)ccn1
InChIInChI=1S/C28H32BrN5O4/c1-5-11-37-17-33(19(3)35)25-13-20(9-10-30-25)28-26(23-8-7-22(36-4)16-31-23)27-24(14-21(29)15-32-27)34(28)18-38-12-6-2/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3
InChIKeyUMWAJCSONACFCB-UHFFFAOYSA-N
XLogP6.05
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(5-methoxy-2-pyridinyl)-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 140726710
N-[4-[6-hydroxy-3-[5-(hydroxymethyl)-2-pyridinyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 140726687
N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 140726695
2-(4-methoxyphenyl)-5-propoxypyridine-4-carboxylic acid
CID 132588963
tert-butyl N-[4-[4-(6-methoxyimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]-N-[2-(2-propoxyethoxy)ethyl]carbamate;ethane
CID 166127164
[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294574
2-(4-methoxyphenyl)-5-propylpyridine
CID 54073906
3-(5-methoxy-2-pyridinyl)-5-methylbenzoic acid
CID 114280879
5-methoxy-2-pyridin-4-ylpyridine
CID 46315979
3-[2-(6-bromo-2-methylimidazo[4,5-b]pyridin-1-yl)ethoxy]propanoic acid
CID 178046893
[4-(bromomethyl)-5-methyl-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 135153897
N-[4-[7-pyridin-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-2-pyridinyl]acetamide
CID 162687421

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide?
The IUPAC name of N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide (CID 121433213) is N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide.
What is the SMILES notation for N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide?
The canonical SMILES for N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide is CCCOCN(C(C)=O)c1cc(-c2c(-c3ccc(OC)cn3)c3ncc(Br)cc3n2COCCC)ccn1.
What is the InChIKey of N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide?
The InChIKey is UMWAJCSONACFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN5O4/c1-5-11-37-17-33(19(3)35)25-13-20(9-10-30-25)28-26(23-8-7-22(36-4)16-31-23)27-24(14-21(29)15-32-27)34(28)18-38-12-6-2/h7-10,13-16H,5-6,11-12,17-18H2,1-4H3.
What are the key properties of N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide?
N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide has a molecular weight of 582.50 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-bromo-3-(5-methoxy-2-pyridinyl)-1-(propoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-N-(propoxymethyl)acetamide is sourced from PubChem (CID 121433213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).