(2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate

C23H18ClF2IN2O5 — CID 118258665

IUPAC(2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccccc1COC(=O)c1nc(-c2ccc(CI)c(OC)c2F)c(F)c(N)c1Cl
InChIInChI=1S/C23H18ClF2IN2O5/c1-32-21-11(9-27)7-8-14(16(21)25)19-17(26)18(28)15(24)20(29-19)23(31)34-10-12-5-3-4-6-13(12)22(30)33-2/h3-8H,9-10H2,1-2H3,(H2,28,29)
InChIKeyOFHTVKZWQPXYNE-UHFFFAOYSA-N
MW602.76 g/mol
LogP5.35
Rot. Bonds7

About (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate

(2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 118258665) has the molecular formula C23H18ClF2IN2O5 and a molecular weight of 602.76 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate
PubChem CID118258665
Molecular FormulaC23H18ClF2IN2O5
Molecular Weight602.76 g/mol
Exact Mass601.99
IUPAC Name(2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccccc1COC(=O)c1nc(-c2ccc(CI)c(OC)c2F)c(F)c(N)c1Cl
InChIInChI=1S/C23H18ClF2IN2O5/c1-32-21-11(9-27)7-8-14(16(21)25)19-17(26)18(28)15(24)20(29-19)23(31)34-10-12-5-3-4-6-13(12)22(30)33-2/h3-8H,9-10H2,1-2H3,(H2,28,29)
InChIKeyOFHTVKZWQPXYNE-UHFFFAOYSA-N
XLogP5.35
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate
CID 88857410
benzyl 4-amino-3-chloro-6-(4-chloro-3-ethoxy-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
CID 57412075
methyl 4-amino-3-chloro-6-(2,3-difluoro-4-formylphenyl)-5-fluoropyridine-2-carboxylate
CID 90408725
benzyl 4-amino-3-chloro-5-fluoro-6-(4-methylphenyl)pyridine-2-carboxylate
CID 123351569
methyl 2-[[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]acetate
CID 175232153
benzyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1H-indol-6-yl)pyridine-2-carboxylate
CID 118940019
methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate
CID 90440258
methyl 4-amino-3-chloro-5-fluoro-6-(1H-indazol-7-yl)pyridine-2-carboxylate
CID 90451080
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-N-prop-2-enoxypyridine-2-carboxamide
CID 59471260
methyl 4-amino-3-chloro-5-fluoro-6-(1H-indazol-4-yl)pyridine-2-carboxylate
CID 90451077
methyl 4-amino-6-(1-benzothiophen-4-yl)-3-chloro-5-fluoropyridine-2-carboxylate
CID 90451064
methyl 4-amino-6-(4-ethyl-2-fluorophenyl)-5-fluoro-3-methoxypyridine-2-carboxylate
CID 123699604

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate (CID 118258665) is (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate is COC(=O)c1ccccc1COC(=O)c1nc(-c2ccc(CI)c(OC)c2F)c(F)c(N)c1Cl.
What is the InChIKey of (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is OFHTVKZWQPXYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2IN2O5/c1-32-21-11(9-27)7-8-14(16(21)25)19-17(26)18(28)15(24)20(29-19)23(31)34-10-12-5-3-4-6-13(12)22(30)33-2/h3-8H,9-10H2,1-2H3,(H2,28,29).
What are the key properties of (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate?
(2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 602.76 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylphenyl)methyl 4-amino-3-chloro-5-fluoro-6-[2-fluoro-4-(iodomethyl)-3-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 118258665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).