5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid

C12H13ClFN3O3 — CID 145130860

IUPAC5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid
SMILES[H]/N=C(\F)c1c(NC2CCOCC2)ncc(C(=O)O)c1Cl
InChIInChI=1S/C12H13ClFN3O3/c13-9-7(12(18)19)5-16-11(8(9)10(14)15)17-6-1-3-20-4-2-6/h5-6,15H,1-4H2,(H,16,17)(H,18,19)/b15-10-
InChIKeyNEUPMHNVLMYFSO-GDNBJRDFSA-N
MW301.70 g/mol
LogP2.32
Rot. Bonds4

About 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid

5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid (PubChem CID 145130860) has the molecular formula C12H13ClFN3O3 and a molecular weight of 301.70 g/mol. Its IUPAC name is 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid
PubChem CID145130860
Molecular FormulaC12H13ClFN3O3
Molecular Weight301.70 g/mol
Exact Mass301.06
IUPAC Name5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid
SMILES[H]/N=C(\F)c1c(NC2CCOCC2)ncc(C(=O)O)c1Cl
InChIInChI=1S/C12H13ClFN3O3/c13-9-7(12(18)19)5-16-11(8(9)10(14)15)17-6-1-3-20-4-2-6/h5-6,15H,1-4H2,(H,16,17)(H,18,19)/b15-10-
InChIKeyNEUPMHNVLMYFSO-GDNBJRDFSA-N
XLogP2.32
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid (CID 145130860) is 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid is [H]/N=C(\F)c1c(NC2CCOCC2)ncc(C(=O)O)c1Cl.
What is the InChIKey of 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid?
The InChIKey is NEUPMHNVLMYFSO-GDNBJRDFSA-N. The full InChI is InChI=1S/C12H13ClFN3O3/c13-9-7(12(18)19)5-16-11(8(9)10(14)15)17-6-1-3-20-4-2-6/h5-6,15H,1-4H2,(H,16,17)(H,18,19)/b15-10-.
What are the key properties of 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid?
5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 145130860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).