2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid

C42H36BrF10N5O13 — CID 158714979

IUPAC2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccnc(Br)c1.COC(=O)c1ccnc(C(F)(F)C(=O)O)c1.COC(=O)c1ccnc(C(F)(F)CF)c1.COC(=O)c1ccnc(C(F)(F)CO)c1.O=C(O)c1ccnc(C(F)(F)CF)c1
InChIInChI=1S/C9H8F3NO2.C9H7F2NO4.C9H9F2NO3.C8H6F3NO2.C7H6BrNO2/c1-15-8(14)6-2-3-13-7(4-6)9(11,12)5-10;1-16-7(13)5-2-3-12-6(4-5)9(10,11)8(14)15;1-15-8(14)6-2-3-12-7(4-6)9(10,11)5-13;9-4-8(10,11)6-3-5(7(13)14)1-2-12-6;1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,5H2,1H3;2-4H,1H3,(H,14,15);2-4,13H,5H2,1H3;1-3H,4H2,(H,13,14);2-4H,1H3
InChIKeyIJEUYWDMVLEUQG-UHFFFAOYSA-N
MW1088.66 g/mol
LogP7.40
Rot. Bonds13

About 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid

2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid (PubChem CID 158714979) has the molecular formula C42H36BrF10N5O13 and a molecular weight of 1088.66 g/mol. Its IUPAC name is 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid
PubChem CID158714979
Molecular FormulaC42H36BrF10N5O13
Molecular Weight1088.66 g/mol
Exact Mass1087.13
IUPAC Name2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccnc(Br)c1.COC(=O)c1ccnc(C(F)(F)C(=O)O)c1.COC(=O)c1ccnc(C(F)(F)CF)c1.COC(=O)c1ccnc(C(F)(F)CO)c1.O=C(O)c1ccnc(C(F)(F)CF)c1
InChIInChI=1S/C9H8F3NO2.C9H7F2NO4.C9H9F2NO3.C8H6F3NO2.C7H6BrNO2/c1-15-8(14)6-2-3-13-7(4-6)9(11,12)5-10;1-16-7(13)5-2-3-12-6(4-5)9(10,11)8(14)15;1-15-8(14)6-2-3-12-7(4-6)9(10,11)5-13;9-4-8(10,11)6-3-5(7(13)14)1-2-12-6;1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,5H2,1H3;2-4H,1H3,(H,14,15);2-4,13H,5H2,1H3;1-3H,4H2,(H,13,14);2-4H,1H3
InChIKeyIJEUYWDMVLEUQG-UHFFFAOYSA-N
XLogP7.40
TPSA264.48 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.66
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid (CID 158714979) is 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid is COC(=O)c1ccnc(Br)c1.COC(=O)c1ccnc(C(F)(F)C(=O)O)c1.COC(=O)c1ccnc(C(F)(F)CF)c1.COC(=O)c1ccnc(C(F)(F)CO)c1.O=C(O)c1ccnc(C(F)(F)CF)c1.
What is the InChIKey of 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid?
The InChIKey is IJEUYWDMVLEUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2.C9H7F2NO4.C9H9F2NO3.C8H6F3NO2.C7H6BrNO2/c1-15-8(14)6-2-3-13-7(4-6)9(11,12)5-10;1-16-7(13)5-2-3-12-6(4-5)9(10,11)8(14)15;1-15-8(14)6-2-3-12-7(4-6)9(10,11)5-13;9-4-8(10,11)6-3-5(7(13)14)1-2-12-6;1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,5H2,1H3;2-4H,1H3,(H,14,15);2-4,13H,5H2,1H3;1-3H,4H2,(H,13,14);2-4H,1H3.
What are the key properties of 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid?
2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid has a molecular weight of 1088.66 g/mol, XLogP of 7.40, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(4-methoxycarbonyl-2-pyridinyl)acetic acid;methyl 2-bromopyridine-4-carboxylate;methyl 2-(1,1-difluoro-2-hydroxyethyl)pyridine-4-carboxylate;methyl 2-(1,1,2-trifluoroethyl)pyridine-4-carboxylate;2-(1,1,2-trifluoroethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 158714979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).