5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide

C25H22Cl2FN5O2 — CID 59089657

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C25H22Cl2FN5O2/c1-14-10-17(27)12-19(25(35)31-21-7-5-16(26)13-30-21)22(14)32-24(34)18-6-4-15(11-20(18)28)23(29)33-8-2-3-9-33/h4-7,10-13,29H,2-3,8-9H2,1H3,(H,32,34)(H,30,31,35)/b29-23-
InChIKeyDHSAGZIELJGBFY-FAJYDZGRSA-N
MW514.39 g/mol
LogP5.76
Rot. Bonds5

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide (PubChem CID 59089657) has the molecular formula C25H22Cl2FN5O2 and a molecular weight of 514.39 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
PubChem CID59089657
Molecular FormulaC25H22Cl2FN5O2
Molecular Weight514.39 g/mol
Exact Mass513.11
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C25H22Cl2FN5O2/c1-14-10-17(27)12-19(25(35)31-21-7-5-16(26)13-30-21)22(14)32-24(34)18-6-4-15(11-20(18)28)23(29)33-8-2-3-9-33/h4-7,10-13,29H,2-3,8-9H2,1H3,(H,32,34)(H,30,31,35)/b29-23-
InChIKeyDHSAGZIELJGBFY-FAJYDZGRSA-N
XLogP5.76
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.39
LogP ≤ 55.76
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-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 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide (CID 59089657) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide?
The InChIKey is DHSAGZIELJGBFY-FAJYDZGRSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O2/c1-14-10-17(27)12-19(25(35)31-21-7-5-16(26)13-30-21)22(14)32-24(34)18-6-4-15(11-20(18)28)23(29)33-8-2-3-9-33/h4-7,10-13,29H,2-3,8-9H2,1H3,(H,32,34)(H,30,31,35)/b29-23-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide has a molecular weight of 514.39 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide is sourced from PubChem (CID 59089657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).