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

C24H21BrFN5O2 — CID 10279176

IUPACN-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C24H21BrFN5O2/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-
InChIKeyWHRFKAGUVCNOIE-QYQHSDTDSA-N
MW510.37 g/mol
LogP4.91
Rot. Bonds5

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

N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 10279176) has the molecular formula C24H21BrFN5O2 and a molecular weight of 510.37 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID10279176
Molecular FormulaC24H21BrFN5O2
Molecular Weight510.37 g/mol
Exact Mass509.09
IUPAC NameN-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C24H21BrFN5O2/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-
InChIKeyWHRFKAGUVCNOIE-QYQHSDTDSA-N
XLogP4.91
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.37
LogP ≤ 54.91
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

N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-(5-bromo-2-pyridinyl)-5-methyl-2-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]benzamide
CID 59089739
N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 162069511
N-(5-bromo-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728050
CID 89063515
CID 89063515
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
5-fluoro-N-(4-methylphenyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 89063340
N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728074
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-5-bromo-N-(5-chloro-2-pyridinyl)benzamide;N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
CID 157081924
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 10279176) is N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is WHRFKAGUVCNOIE-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H21BrFN5O2/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-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 510.37 g/mol, XLogP of 4.91, 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-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 10279176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).