benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate

C24H18ClFN2O4 — CID 172557375

IUPACbenzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1cccc(N(C(=O)c2cccnc2Cl)C(=O)C2CC2)c1F
InChIInChI=1S/C24H18ClFN2O4/c25-21-18(9-5-13-27-21)23(30)28(22(29)16-11-12-16)19-10-4-8-17(20(19)26)24(31)32-14-15-6-2-1-3-7-15/h1-10,13,16H,11-12,14H2
InChIKeyCZSUXMAHTAZBCA-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.81
Rot. Bonds6

About benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate

benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate (PubChem CID 172557375) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate
PubChem CID172557375
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Namebenzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1cccc(N(C(=O)c2cccnc2Cl)C(=O)C2CC2)c1F
InChIInChI=1S/C24H18ClFN2O4/c25-21-18(9-5-13-27-21)23(30)28(22(29)16-11-12-16)19-10-4-8-17(20(19)26)24(31)32-14-15-6-2-1-3-7-15/h1-10,13,16H,11-12,14H2
InChIKeyCZSUXMAHTAZBCA-UHFFFAOYSA-N
XLogP4.81
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate?
The IUPAC name of benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate (CID 172557375) is benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate.
What is the SMILES notation for benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate?
The canonical SMILES for benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate is O=C(OCc1ccccc1)c1cccc(N(C(=O)c2cccnc2Cl)C(=O)C2CC2)c1F.
What is the InChIKey of benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate?
The InChIKey is CZSUXMAHTAZBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c25-21-18(9-5-13-27-21)23(30)28(22(29)16-11-12-16)19-10-4-8-17(20(19)26)24(31)32-14-15-6-2-1-3-7-15/h1-10,13,16H,11-12,14H2.
What are the key properties of benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate?
benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate has a molecular weight of 452.87 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-chloropyridine-3-carbonyl)-(cyclopropanecarbonyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 172557375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).