methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate

C15H13ClF2N2O6 — CID 68600822

IUPACmethyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(O)(O)F)c(C(O)(O)F)c2)cc(N)c1Cl
InChIInChI=1S/C15H13ClF2N2O6/c1-26-13(21)12-11(16)9(19)5-10(20-12)6-2-3-7(14(17,22)23)8(4-6)15(18,24)25/h2-5,22-25H,1H3,(H2,19,20)
InChIKeyWSWOAFMIQUBSMY-UHFFFAOYSA-N
MW390.73 g/mol
LogP0.90
Rot. Bonds4

About methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate

methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate (PubChem CID 68600822) has the molecular formula C15H13ClF2N2O6 and a molecular weight of 390.73 g/mol. Its IUPAC name is methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate
PubChem CID68600822
Molecular FormulaC15H13ClF2N2O6
Molecular Weight390.73 g/mol
Exact Mass390.04
IUPAC Namemethyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(O)(O)F)c(C(O)(O)F)c2)cc(N)c1Cl
InChIInChI=1S/C15H13ClF2N2O6/c1-26-13(21)12-11(16)9(19)5-10(20-12)6-2-3-7(14(17,22)23)8(4-6)15(18,24)25/h2-5,22-25H,1H3,(H2,19,20)
InChIKeyWSWOAFMIQUBSMY-UHFFFAOYSA-N
XLogP0.90
TPSA146.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylic acid
CID 68598493
methyl 4-amino-3-chloro-6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 22677364
methyl 4-amino-3-chloro-6-(3,4-dimethylphenyl)pyridine-2-carboxylate
CID 22677522
methyl 4-amino-6-(1,3-benzodioxol-5-yl)-3-chloropyridine-2-carboxylate
CID 22677261
methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)pyridine-2-carboxylate
CID 22677295
methyl 4-amino-3-chloro-6-(1H-indol-6-yl)pyridine-2-carboxylate
CID 90450989
methyl 4-amino-3-chloro-6-[4-chloro-3-(methoxymethyl)phenyl]pyridine-2-carboxylate
CID 22677487
4-amino-3-chloro-6-[3-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 90440337
methyl 4-amino-3-chloro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxylate
CID 22677253
methyl 4-amino-3-chloro-6-(2,4-dichloro-3-methylphenyl)pyridine-2-carboxylate
CID 68596195
methyl 4-amino-3-chloro-6-(3,4-dichloro-2-methylphenyl)pyridine-2-carboxylate
CID 90441363
methyl 4-amino-3-chloro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate
CID 90440355

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate (CID 68600822) is methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate is COC(=O)c1nc(-c2ccc(C(O)(O)F)c(C(O)(O)F)c2)cc(N)c1Cl.
What is the InChIKey of methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate?
The InChIKey is WSWOAFMIQUBSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O6/c1-26-13(21)12-11(16)9(19)5-10(20-12)6-2-3-7(14(17,22)23)8(4-6)15(18,24)25/h2-5,22-25H,1H3,(H2,19,20).
What are the key properties of methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate?
methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate has a molecular weight of 390.73 g/mol, XLogP of 0.90, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-[3,4-bis[fluoro(dihydroxy)methyl]phenyl]-3-chloropyridine-2-carboxylate is sourced from PubChem (CID 68600822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).