N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

C25H23BrClN5O2 — CID 59089755

IUPACN-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C25H23BrClN5O2/c1-15-12-19(27)13-20(25(34)30-21-9-8-18(26)14-29-21)22(15)31-24(33)17-6-4-16(5-7-17)23(28)32-10-2-3-11-32/h4-9,12-14,28H,2-3,10-11H2,1H3,(H,31,33)(H,29,30,34)/b28-23-
InChIKeyALIYPZUPPCMKER-NFFVHWSESA-N
MW540.85 g/mol
LogP5.73
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 59089755) has the molecular formula C25H23BrClN5O2 and a molecular weight of 540.85 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID59089755
Molecular FormulaC25H23BrClN5O2
Molecular Weight540.85 g/mol
Exact Mass539.07
IUPAC NameN-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C25H23BrClN5O2/c1-15-12-19(27)13-20(25(34)30-21-9-8-18(26)14-29-21)22(15)31-24(33)17-6-4-16(5-7-17)23(28)32-10-2-3-11-32/h4-9,12-14,28H,2-3,10-11H2,1H3,(H,31,33)(H,29,30,34)/b28-23-
InChIKeyALIYPZUPPCMKER-NFFVHWSESA-N
XLogP5.73
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.85
LogP ≤ 55.73
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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Related Compounds

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CID 10114497
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CID 10203976
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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
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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 59089755) is N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is ALIYPZUPPCMKER-NFFVHWSESA-N. The full InChI is InChI=1S/C25H23BrClN5O2/c1-15-12-19(27)13-20(25(34)30-21-9-8-18(26)14-29-21)22(15)31-24(33)17-6-4-16(5-7-17)23(28)32-10-2-3-11-32/h4-9,12-14,28H,2-3,10-11H2,1H3,(H,31,33)(H,29,30,34)/b28-23-.
What are the key properties of N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(5-bromo-2-pyridinyl)-5-chloro-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 540.85 g/mol, XLogP of 5.73, 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-3-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 59089755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).