benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane

C22H22BrN3O3 — CID 145002576

IUPACbenzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane
SMILESCC.O=C(NCc1ccc(Br)cn1)c1cccc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H16BrN3O3.C2H6/c21-15-9-10-16(22-11-15)12-23-19(25)17-7-4-8-18(24-17)20(26)27-13-14-5-2-1-3-6-14;1-2/h1-11H,12-13H2,(H,23,25);1-2H3
InChIKeyDUYGALZATIFQFO-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.55
Rot. Bonds6

About benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane

benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane (PubChem CID 145002576) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane
PubChem CID145002576
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Namebenzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane
SMILESCC.O=C(NCc1ccc(Br)cn1)c1cccc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H16BrN3O3.C2H6/c21-15-9-10-16(22-11-15)12-23-19(25)17-7-4-8-18(24-17)20(26)27-13-14-5-2-1-3-6-14;1-2/h1-11H,12-13H2,(H,23,25);1-2H3
InChIKeyDUYGALZATIFQFO-UHFFFAOYSA-N
XLogP4.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
(2-Benzamido-2-oxoethyl) pyridine-2-carboxylate
CID 7477399
4-[(5-Bromo-2-pyridinyl)methoxy]-1-[2-[4-[(dimethylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one
CID 44193624
4-(5-Bromo-pyridin-2-ylmethoxy)-1-[2-(4-dimethylaminomethyl-2-methyl-phenyl)-2-oxo-ethyl]-1H-pyridin-2-one
CID 71732078
2-(4-Bromophenyl)-2-oxoethyl pyridine-2-carboxylate
CID 875116
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[2-(2-Bromophenyl)-2-oxoethyl] pyridine-2-carboxylate
CID 2412682
3-Bromo-N-[1-(morpholine-4-carbonyl)-2-pyridin-3-yl-vinyl]-benzamide
CID 5347405
Isopropyl 6-[(2-bromo-4-methylanilino)carbonyl]-2-pyridinecarboxylate
CID 15998888
[2-(3-Bromophenyl)-2-oxoethyl] pyridine-2-carboxylate
CID 23994661
benzyl (2S)-2-(isoquinoline-3-carbonylamino)-4-methylpentanoate
CID 52952822
benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate
CID 53230829

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane?
The IUPAC name of benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane (CID 145002576) is benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane.
What is the SMILES notation for benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane?
The canonical SMILES for benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane is CC.O=C(NCc1ccc(Br)cn1)c1cccc(C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane?
The InChIKey is DUYGALZATIFQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3.C2H6/c21-15-9-10-16(22-11-15)12-23-19(25)17-7-4-8-18(24-17)20(26)27-13-14-5-2-1-3-6-14;1-2/h1-11H,12-13H2,(H,23,25);1-2H3.
What are the key properties of benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane?
benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane has a molecular weight of 456.34 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(5-bromo-2-pyridinyl)methylcarbamoyl]pyridine-2-carboxylate;ethane is sourced from PubChem (CID 145002576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).