N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

C24H21BrClN5O2 — CID 18728071

IUPACN-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C24H21BrClN5O2/c25-17-7-10-21(28-14-17)30-24(33)19-13-18(26)8-9-20(19)29-23(32)16-5-3-15(4-6-16)22(27)31-11-1-2-12-31/h3-10,13-14,27H,1-2,11-12H2,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyCFKQUMIGNHWWQC-QYQHSDTDSA-N
MW526.82 g/mol
LogP5.42
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18728071) has the molecular formula C24H21BrClN5O2 and a molecular weight of 526.82 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID18728071
Molecular FormulaC24H21BrClN5O2
Molecular Weight526.82 g/mol
Exact Mass525.06
IUPAC NameN-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C24H21BrClN5O2/c25-17-7-10-21(28-14-17)30-24(33)19-13-18(26)8-9-20(19)29-23(32)16-5-3-15(4-6-16)22(27)31-11-1-2-12-31/h3-10,13-14,27H,1-2,11-12H2,(H,29,32)(H,28,30,33)/b27-22-
InChIKeyCFKQUMIGNHWWQC-QYQHSDTDSA-N
XLogP5.42
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 55.42
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 18728071) is N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is CFKQUMIGNHWWQC-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H21BrClN5O2/c25-17-7-10-21(28-14-17)30-24(33)19-13-18(26)8-9-20(19)29-23(32)16-5-3-15(4-6-16)22(27)31-11-1-2-12-31/h3-10,13-14,27H,1-2,11-12H2,(H,29,32)(H,28,30,33)/b27-22-.
What are the key properties of N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 526.82 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18728071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).