N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide

C25H22BrFN4O2 — CID 59585420

IUPACN-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C25H22BrFN4O2/c26-18-8-10-23(29-15-18)30-25(33)19-6-2-1-5-16(19)14-22(32)20-9-7-17(13-21(20)27)24(28)31-11-3-4-12-31/h1-2,5-10,13,15,28H,3-4,11-12,14H2,(H,29,30,33)/b28-24-
InChIKeyIWWUASDLSFBJHX-COOPMVRXSA-N
MW509.38 g/mol
LogP5.08
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide

N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide (PubChem CID 59585420) has the molecular formula C25H22BrFN4O2 and a molecular weight of 509.38 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
PubChem CID59585420
Molecular FormulaC25H22BrFN4O2
Molecular Weight509.38 g/mol
Exact Mass508.09
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C25H22BrFN4O2/c26-18-8-10-23(29-15-18)30-25(33)19-6-2-1-5-16(19)14-22(32)20-9-7-17(13-21(20)27)24(28)31-11-3-4-12-31/h1-2,5-10,13,15,28H,3-4,11-12,14H2,(H,29,30,33)/b28-24-
InChIKeyIWWUASDLSFBJHX-COOPMVRXSA-N
XLogP5.08
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

PETT deriv. 15
CID 492704
N-(5-Bromo-2-pyridinyl)-1-naphthamide
CID 593268
N-(pyridin-2-yl)biphenyl-4-carboxamide
CID 669449
N-[(2R)-4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 44393197
N-[(2R)-4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 44393410
N-(5-bromopyridin-2-yl)naphthalene-2-carboxamide
CID 792421
4-benzoyl-N-(3-methylpyridin-2-yl)benzamide
CID 9119219
4-benzoyl-N-pyridin-2-ylbenzamide
CID 17397380
4-benzoyl-N-(5-methylpyridin-2-yl)benzamide
CID 24980870
4-benzoyl-N-(4-methylpyridin-2-yl)benzamide
CID 24980950
N-(5-bromo-2-pyridinyl)-2-methylbenzamide
CID 799673
N,N'-Bis-(5-bromo-pyridin-2-yl)-isophthalamide
CID 1102249

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide (CID 59585420) is N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)c(F)c1)N1CCCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?
The InChIKey is IWWUASDLSFBJHX-COOPMVRXSA-N. The full InChI is InChI=1S/C25H22BrFN4O2/c26-18-8-10-23(29-15-18)30-25(33)19-6-2-1-5-16(19)14-22(32)20-9-7-17(13-21(20)27)24(28)31-11-3-4-12-31/h1-2,5-10,13,15,28H,3-4,11-12,14H2,(H,29,30,33)/b28-24-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?
N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide has a molecular weight of 509.38 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 59585420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).