N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide

C26H27BrFN3O6 — CID 123355519

IUPACN-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide
SMILESCNC(=O)COc1ccc(C(=O)NCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)cc1OC
InChIInChI=1S/C26H27BrFN3O6/c1-26(34,22-10-9-20(35-3)24(31-22)15-5-7-18(28)17(27)11-15)14-30-25(33)16-6-8-19(21(12-16)36-4)37-13-23(32)29-2/h5-12,34H,13-14H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyMMTHQUMJABNQMB-UHFFFAOYSA-N
MW576.42 g/mol
LogP3.43
Rot. Bonds10

About N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide

N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide (PubChem CID 123355519) has the molecular formula C26H27BrFN3O6 and a molecular weight of 576.42 g/mol. Its IUPAC name is N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide
PubChem CID123355519
Molecular FormulaC26H27BrFN3O6
Molecular Weight576.42 g/mol
Exact Mass575.11
IUPAC NameN-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide
SMILESCNC(=O)COc1ccc(C(=O)NCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)cc1OC
InChIInChI=1S/C26H27BrFN3O6/c1-26(34,22-10-9-20(35-3)24(31-22)15-5-7-18(28)17(27)11-15)14-30-25(33)16-6-8-19(21(12-16)36-4)37-13-23(32)29-2/h5-12,34H,13-14H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyMMTHQUMJABNQMB-UHFFFAOYSA-N
XLogP3.43
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide?
The IUPAC name of N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide (CID 123355519) is N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide?
The canonical SMILES for N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide is CNC(=O)COc1ccc(C(=O)NCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)cc1OC.
What is the InChIKey of N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide?
The InChIKey is MMTHQUMJABNQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFN3O6/c1-26(34,22-10-9-20(35-3)24(31-22)15-5-7-18(28)17(27)11-15)14-30-25(33)16-6-8-19(21(12-16)36-4)37-13-23(32)29-2/h5-12,34H,13-14H2,1-4H3,(H,29,32)(H,30,33).
What are the key properties of N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide?
N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide has a molecular weight of 576.42 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 123355519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).