carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate

C21H17FN4O7S — CID 91001608

IUPACcarbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(C(=O)OC(N)=O)c3)cc2)c1
InChIInChI=1S/C21H17FN4O7S/c1-34(30,31)15-6-7-16(22)17(11-15)26-21(29)25-12-2-4-13(5-3-12)32-14-8-9-24-18(10-14)19(27)33-20(23)28/h2-11H,1H3,(H2,23,28)(H2,25,26,29)
InChIKeyHMJFJBHLOMNRII-UHFFFAOYSA-N
MW488.45 g/mol
LogP3.30
Rot. Bonds6

About carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate

carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate (PubChem CID 91001608) has the molecular formula C21H17FN4O7S and a molecular weight of 488.45 g/mol. Its IUPAC name is carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
PubChem CID91001608
Molecular FormulaC21H17FN4O7S
Molecular Weight488.45 g/mol
Exact Mass488.08
IUPAC Namecarbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(C(=O)OC(N)=O)c3)cc2)c1
InChIInChI=1S/C21H17FN4O7S/c1-34(30,31)15-6-7-16(22)17(11-15)26-21(29)25-12-2-4-13(5-3-12)32-14-8-9-24-18(10-14)19(27)33-20(23)28/h2-11H,1H3,(H2,23,28)(H2,25,26,29)
InChIKeyHMJFJBHLOMNRII-UHFFFAOYSA-N
XLogP3.30
TPSA166.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919764
4-[4-[(2-fluoro-5-iodophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743251
carbamoyl 4-[4-[[2-(pyridine-4-carbonylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 90869605
carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91515123
carbamoyl 4-(4-aminophenoxy)pyridine-2-carboxylate
CID 90856634
carbamoyl 4-[3-amino-4-(methylamino)phenoxy]pyridine-2-carboxylate
CID 90741979
carbamoyl 4-[4-[[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 90766752
carbamoyl 4-[4-[(3-chloro-4-piperidin-4-yloxyphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91324843
carbamoyl 4-[4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 91085989
4-[4-[(2,5-difluorophenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 131953293
4-[4-[(5-bromo-2-methoxyphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 51354511
methyl 4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 71248936

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate?
The IUPAC name of carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate (CID 91001608) is carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate.
What is the SMILES notation for carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate?
The canonical SMILES for carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate is CS(=O)(=O)c1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(C(=O)OC(N)=O)c3)cc2)c1.
What is the InChIKey of carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate?
The InChIKey is HMJFJBHLOMNRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O7S/c1-34(30,31)15-6-7-16(22)17(11-15)26-21(29)25-12-2-4-13(5-3-12)32-14-8-9-24-18(10-14)19(27)33-20(23)28/h2-11H,1H3,(H2,23,28)(H2,25,26,29).
What are the key properties of carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate?
carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate has a molecular weight of 488.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-[4-[(2-fluoro-5-methylsulfonylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 91001608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).