4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate

C28H29F4N3O7 — CID 157194381

IUPAC4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate
SMILESCC(F)(F)c1ccnc(C(=O)O)c1.CCOC(=O)c1cc(C(C)(F)F)ccn1.CCOC(=O)c1cc(C(C)=O)ccn1
InChIInChI=1S/C10H11F2NO2.C10H11NO3.C8H7F2NO2/c1-3-15-9(14)8-6-7(4-5-13-8)10(2,11)12;1-3-14-10(13)9-6-8(7(2)12)4-5-11-9;1-8(9,10)5-2-3-11-6(4-5)7(12)13/h4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;2-4H,1H3,(H,12,13)
InChIKeyAQBOCQDHGSSASC-UHFFFAOYSA-N
MW595.55 g/mol
LogP5.72
Rot. Bonds8

About 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate

4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate (PubChem CID 157194381) has the molecular formula C28H29F4N3O7 and a molecular weight of 595.55 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate
PubChem CID157194381
Molecular FormulaC28H29F4N3O7
Molecular Weight595.55 g/mol
Exact Mass595.19
IUPAC Name4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate
SMILESCC(F)(F)c1ccnc(C(=O)O)c1.CCOC(=O)c1cc(C(C)(F)F)ccn1.CCOC(=O)c1cc(C(C)=O)ccn1
InChIInChI=1S/C10H11F2NO2.C10H11NO3.C8H7F2NO2/c1-3-15-9(14)8-6-7(4-5-13-8)10(2,11)12;1-3-14-10(13)9-6-8(7(2)12)4-5-11-9;1-8(9,10)5-2-3-11-6(4-5)7(12)13/h4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;2-4H,1H3,(H,12,13)
InChIKeyAQBOCQDHGSSASC-UHFFFAOYSA-N
XLogP5.72
TPSA145.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
2-(Methoxycarbonyl)pyridine-4-carboxylic acid
CID 18753310
Ethyl 5-(trifluoromethyl)-[3,4'-bipyridine]-2-carboxylate
CID 46317786
Ethyl 4-(trifluoromethyl)pyridine-2-carboxylate
CID 45588305
Methyl 4-acetylpicolinate
CID 69248921
Penicolinate B
CID 71521892
Ethyl 4-(difluoromethyl)pyridine-2-carboxylate
CID 134672915
2-[2-(3-Carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid
CID 57058294
2-[2-(2-Carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid
CID 57309166
2-(2,2,2-Trifluoroethoxymethyl)isonicotinic acid
CID 22507742
Ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate
CID 58955791

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate?
The IUPAC name of 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate (CID 157194381) is 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate.
What is the SMILES notation for 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate?
The canonical SMILES for 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate is CC(F)(F)c1ccnc(C(=O)O)c1.CCOC(=O)c1cc(C(C)(F)F)ccn1.CCOC(=O)c1cc(C(C)=O)ccn1.
What is the InChIKey of 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate?
The InChIKey is AQBOCQDHGSSASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2.C10H11NO3.C8H7F2NO2/c1-3-15-9(14)8-6-7(4-5-13-8)10(2,11)12;1-3-14-10(13)9-6-8(7(2)12)4-5-11-9;1-8(9,10)5-2-3-11-6(4-5)7(12)13/h4-6H,3H2,1-2H3;4-6H,3H2,1-2H3;2-4H,1H3,(H,12,13).
What are the key properties of 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate?
4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate has a molecular weight of 595.55 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)pyridine-2-carboxylic acid;ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(1,1-difluoroethyl)pyridine-2-carboxylate is sourced from PubChem (CID 157194381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).