N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide

C21H13BrFN3O3 — CID 11396858

IUPACN-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1CN1C(=O)c2ccc(F)cc2C1=O)c1ccccn1
InChIInChI=1S/C21H13BrFN3O3/c22-13-4-7-17(25-19(27)18-3-1-2-8-24-18)12(9-13)11-26-20(28)15-6-5-14(23)10-16(15)21(26)29/h1-10H,11H2,(H,25,27)
InChIKeyIYPWCWQNVRQIKS-UHFFFAOYSA-N
MW454.26 g/mol
LogP4.03
Rot. Bonds4

About N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide

N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide (PubChem CID 11396858) has the molecular formula C21H13BrFN3O3 and a molecular weight of 454.26 g/mol. Its IUPAC name is N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide
PubChem CID11396858
Molecular FormulaC21H13BrFN3O3
Molecular Weight454.26 g/mol
Exact Mass453.01
IUPAC NameN-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1CN1C(=O)c2ccc(F)cc2C1=O)c1ccccn1
InChIInChI=1S/C21H13BrFN3O3/c22-13-4-7-17(25-19(27)18-3-1-2-8-24-18)12(9-13)11-26-20(28)15-6-5-14(23)10-16(15)21(26)29/h1-10H,11H2,(H,25,27)
InChIKeyIYPWCWQNVRQIKS-UHFFFAOYSA-N
XLogP4.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ranirestat
CID 153948
Pyrrollylactam indolinone driv. 16i
CID 5331100
N-[4-chloro-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide
CID 11373218
N-(4-bromo-2-methylphenyl)-3-(1,3-dioxo-2-pyrrolo[3,4-c]pyridinyl)propanamide
CID 3237444
N-(4-Bromo-3-methylphenyl)-4-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}butanamide
CID 4412949
Spiro(pyrrolidine-3,4'(1'H)-pyrrolo(1,2-a)pyrazine)-1',2,3',5(2'H)-tetrone, 2'-((4-bromo-2-fluorophenyl)methyl)-
CID 9953887
N-(4-chloro-2-((5-fluoro-1,3-dioxoisoindolin-2-yl)methyl)phenyl)picolinamide
CID 11200691
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pyridine-2-carboxamide
CID 11394601
N-[(3-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
CID 44543783
n-(4-Bromobenzyl)-3-oxo-2-(2-(pyridin-2-yl)ethyl)isoindoline-1-carboxamide
CID 44543784
N-[3-bromo-4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide
CID 45110506
5-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72704299

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide (CID 11396858) is N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide is O=C(Nc1ccc(Br)cc1CN1C(=O)c2ccc(F)cc2C1=O)c1ccccn1.
What is the InChIKey of N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide?
The InChIKey is IYPWCWQNVRQIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrFN3O3/c22-13-4-7-17(25-19(27)18-3-1-2-8-24-18)12(9-13)11-26-20(28)15-6-5-14(23)10-16(15)21(26)29/h1-10H,11H2,(H,25,27).
What are the key properties of N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide?
N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide has a molecular weight of 454.26 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(5-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 11396858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).