N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide

C21H17BrClN5O2 — CID 59089782

IUPACN-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H17BrClN5O2/c1-11-8-15(23)9-16(21(30)27-17-7-6-14(22)10-26-17)18(11)28-20(29)13-4-2-12(3-5-13)19(24)25/h2-10H,1H3,(H3,24,25)(H,28,29)(H,26,27,30)
InChIKeyWCMKNFMZXBUMSX-UHFFFAOYSA-N
MW486.76 g/mol
LogP4.59
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide

N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide (PubChem CID 59089782) has the molecular formula C21H17BrClN5O2 and a molecular weight of 486.76 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide
PubChem CID59089782
Molecular FormulaC21H17BrClN5O2
Molecular Weight486.76 g/mol
Exact Mass485.03
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H17BrClN5O2/c1-11-8-15(23)9-16(21(30)27-17-7-6-14(22)10-26-17)18(11)28-20(29)13-4-2-12(3-5-13)19(24)25/h2-10H,1H3,(H3,24,25)(H,28,29)(H,26,27,30)
InChIKeyWCMKNFMZXBUMSX-UHFFFAOYSA-N
XLogP4.59
TPSA120.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.76
LogP ≤ 54.59
H-Bond Donors ≤ 54
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

N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide
CID 10114497
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)-benzamido)benzamide
CID 10137016
5-chloro-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-N-(5-ethynylpyridin-2-yl)benzamide
CID 10203976
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10205659
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)benzamide
CID 10297977
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11503981
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11518307
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 11612290
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 11677338
5-Chloro-N-(5-chloro-pyridin-2-yl)-2-(4-{[methyl-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-amino]-methyl}-benzoylamino)-benzamide
CID 18727836

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide (CID 59089782) is N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide is [H]/N=C(\N)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide?
The InChIKey is WCMKNFMZXBUMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN5O2/c1-11-8-15(23)9-16(21(30)27-17-7-6-14(22)10-26-17)18(11)28-20(29)13-4-2-12(3-5-13)19(24)25/h2-10H,1H3,(H3,24,25)(H,28,29)(H,26,27,30).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide?
N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide has a molecular weight of 486.76 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[(4-carbamimidoylbenzoyl)amino]-5-chloro-3-methylbenzamide is sourced from PubChem (CID 59089782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).