(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C11H10F2N2O3 — CID 115408483

IUPAC(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC(F)F)nc1
InChIInChI=1S/C11H10F2N2O3/c12-9(13)6-15-11(18)8-3-1-7(5-14-8)2-4-10(16)17/h1-5,9H,6H2,(H,15,18)(H,16,17)/b4-2+
InChIKeyHMZJXZUYJRDTRN-DUXPYHPUSA-N
MW256.21 g/mol
LogP1.17
Rot. Bonds5

About (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 115408483) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID115408483
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC(F)F)nc1
InChIInChI=1S/C11H10F2N2O3/c12-9(13)6-15-11(18)8-3-1-7(5-14-8)2-4-10(16)17/h1-5,9H,6H2,(H,15,18)(H,16,17)/b4-2+
InChIKeyHMZJXZUYJRDTRN-DUXPYHPUSA-N
XLogP1.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
5-bromo-N-(2,2-difluoroethyl)pyridine-2-carboxamide
CID 79080153
3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978820
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106376541
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978837
(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 80586037
(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415116
3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978753
(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 116787726

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 115408483) is (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)NCC(F)F)nc1.
What is the InChIKey of (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HMZJXZUYJRDTRN-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c12-9(13)6-15-11(18)8-3-1-7(5-14-8)2-4-10(16)17/h1-5,9H,6H2,(H,15,18)(H,16,17)/b4-2+.
What are the key properties of (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 256.21 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 115408483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).