(4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate

C10H10ClFN2O2 — CID 170319493

IUPAC(4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1cnc(Cl)c(F)c1N
InChIInChI=1S/C10H10ClFN2O2/c1-3-5(2)10(15)16-6-4-14-9(11)7(12)8(6)13/h4H,2-3H2,1H3,(H2,13,14)
InChIKeyBDBYQFUFQXGWTR-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.33
Rot. Bonds3

About (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate

(4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate (PubChem CID 170319493) has the molecular formula C10H10ClFN2O2 and a molecular weight of 244.65 g/mol. Its IUPAC name is (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate
PubChem CID170319493
Molecular FormulaC10H10ClFN2O2
Molecular Weight244.65 g/mol
Exact Mass244.04
IUPAC Name(4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1cnc(Cl)c(F)c1N
InChIInChI=1S/C10H10ClFN2O2/c1-3-5(2)10(15)16-6-4-14-9(11)7(12)8(6)13/h4H,2-3H2,1H3,(H2,13,14)
InChIKeyBDBYQFUFQXGWTR-UHFFFAOYSA-N
XLogP2.33
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate?
The IUPAC name of (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate (CID 170319493) is (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate.
What is the SMILES notation for (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate?
The canonical SMILES for (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate is C=C(CC)C(=O)Oc1cnc(Cl)c(F)c1N.
What is the InChIKey of (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate?
The InChIKey is BDBYQFUFQXGWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O2/c1-3-5(2)10(15)16-6-4-14-9(11)7(12)8(6)13/h4H,2-3H2,1H3,(H2,13,14).
What are the key properties of (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate?
(4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate has a molecular weight of 244.65 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-chloro-5-fluoro-3-pyridinyl) 2-methylidenebutanoate is sourced from PubChem (CID 170319493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).