2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate

C25H17ClF8N4O5 — CID 167672823

IUPAC2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(F)cc1F.O=C(O)c1ncc(F)cc1F.[2H]C([2H])(Cl)c1ncc(F)cc1F.[2H]C([2H])(O)c1ncc(F)cc1F
InChIInChI=1S/C7H5F2NO2.C6H4ClF2N.C6H3F2NO2.C6H5F2NO/c1-12-7(11)6-5(9)2-4(8)3-10-6;7-2-6-5(9)1-4(8)3-10-6;7-3-1-4(8)5(6(10)11)9-2-3;7-4-1-5(8)6(3-10)9-2-4/h2-3H,1H3;1,3H,2H2;1-2H,(H,10,11);1-2,10H,3H2/i;2D2;;3D2
InChIKeyUJMIBYWISSRVCN-KCGKZOTMSA-N
MW644.90 g/mol
LogP5.16
Rot. Bonds4

About 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate

2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate (PubChem CID 167672823) has the molecular formula C25H17ClF8N4O5 and a molecular weight of 644.90 g/mol. Its IUPAC name is 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate.

Molecular Properties

Compound Name2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate
PubChem CID167672823
Molecular FormulaC25H17ClF8N4O5
Molecular Weight644.90 g/mol
Exact Mass644.10
IUPAC Name2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(F)cc1F.O=C(O)c1ncc(F)cc1F.[2H]C([2H])(Cl)c1ncc(F)cc1F.[2H]C([2H])(O)c1ncc(F)cc1F
InChIInChI=1S/C7H5F2NO2.C6H4ClF2N.C6H3F2NO2.C6H5F2NO/c1-12-7(11)6-5(9)2-4(8)3-10-6;7-2-6-5(9)1-4(8)3-10-6;7-3-1-4(8)5(6(10)11)9-2-3;7-4-1-5(8)6(3-10)9-2-4/h2-3H,1H3;1,3H,2H2;1-2H,(H,10,11);1-2,10H,3H2/i;2D2;;3D2
InChIKeyUJMIBYWISSRVCN-KCGKZOTMSA-N
XLogP5.16
TPSA135.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate with MolForge

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Related Compounds

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Methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid
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CID 157196396
5-Chloropyridine-2-carbonyl chloride;5-fluoropyridine-2-carbonyl fluoride;propan-2-yl 5-fluoropyridine-2-carboxylate
CID 157395469
2-(Chloromethyl)-3-methylpyridine;3-methylpyridine-2-carboxylic acid;(3-methyl-2-pyridinyl)methanol;hydrochloride
CID 157679795
Ethyl 3-fluoropyridine-2-carboxylate;3-fluoropyridine-2-carboxylic acid
CID 157826217
2-(Chloromethyl)-3,5-difluoropyridine;3,5-difluoropyridine-2-carboxylic acid;(3,5-difluoro-2-pyridinyl)methanol;ethyl 3,5-difluoropyridine-2-carboxylate;thionyl dichloride
CID 158854402
CID 158874034
CID 158874034
5-Bromo-2-ethyl-3-fluoropyridine;5-bromo-3-fluoropyridine-2-carboxylic acid;(5-bromo-3-fluoro-2-pyridinyl)methanol;deuterioethane;methanol;methyl 5-bromo-3-fluoropyridine-2-carboxylate;bis(thionyl dichloride)
CID 158888921
3-Chloro-5-methylpyridine-2-carbaldehyde;(3-chloro-5-methyl-2-pyridinyl)methanol;2,3-dichloro-5-methylpyridine;ethyl 3-chloro-5-methylpyridine-2-carboxylate
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Ethyl 4-chloro-1-oxidopyridin-1-ium-2-carboxylate;ethyl 4-chloropyridine-2-carboxylate;ethyl 4,6-dichloropyridine-2-carboxylate;phosphoryl trichloride;pyridine-2-carboxylic acid
CID 159731785
4-Iodopyridine-2-carboxylic acid;methanol;methyl 4-chloropyridine-2-carboxylate;methyl 4-iodopyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate?
The IUPAC name of 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate (CID 167672823) is 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate.
What is the SMILES notation for 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate?
The canonical SMILES for 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate is COC(=O)c1ncc(F)cc1F.O=C(O)c1ncc(F)cc1F.[2H]C([2H])(Cl)c1ncc(F)cc1F.[2H]C([2H])(O)c1ncc(F)cc1F.
What is the InChIKey of 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate?
The InChIKey is UJMIBYWISSRVCN-KCGKZOTMSA-N. The full InChI is InChI=1S/C7H5F2NO2.C6H4ClF2N.C6H3F2NO2.C6H5F2NO/c1-12-7(11)6-5(9)2-4(8)3-10-6;7-2-6-5(9)1-4(8)3-10-6;7-3-1-4(8)5(6(10)11)9-2-3;7-4-1-5(8)6(3-10)9-2-4/h2-3H,1H3;1,3H,2H2;1-2H,(H,10,11);1-2,10H,3H2/i;2D2;;3D2.
What are the key properties of 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate?
2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate has a molecular weight of 644.90 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(dideuterio)methyl]-3,5-difluoropyridine;dideuterio-(3,5-difluoro-2-pyridinyl)methanol;3,5-difluoropyridine-2-carboxylic acid;methyl 3,5-difluoropyridine-2-carboxylate is sourced from PubChem (CID 167672823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).