2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid

C19H16F2N2O4 — CID 130275496

IUPAC2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
SMILESNc1nc2oc3ccc(C4CCC(F)(F)CC4)cc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C19H16F2N2O4/c20-19(21)5-3-9(4-6-19)10-1-2-14-11(7-10)15(24)12-8-13(18(25)26)16(22)23-17(12)27-14/h1-2,7-9H,3-6H2,(H2,22,23)(H,25,26)
InChIKeyYBTHXDAXRWKGKS-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.91
Rot. Bonds2

About 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid

2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid (PubChem CID 130275496) has the molecular formula C19H16F2N2O4 and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
PubChem CID130275496
Molecular FormulaC19H16F2N2O4
Molecular Weight374.34 g/mol
Exact Mass374.11
IUPAC Name2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
SMILESNc1nc2oc3ccc(C4CCC(F)(F)CC4)cc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C19H16F2N2O4/c20-19(21)5-3-9(4-6-19)10-1-2-14-11(7-10)15(24)12-8-13(18(25)26)16(22)23-17(12)27-14/h1-2,7-9H,3-6H2,(H2,22,23)(H,25,26)
InChIKeyYBTHXDAXRWKGKS-UHFFFAOYSA-N
XLogP3.91
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid (CID 130275496) is 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid is Nc1nc2oc3ccc(C4CCC(F)(F)CC4)cc3c(=O)c2cc1C(=O)O.
What is the InChIKey of 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is YBTHXDAXRWKGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O4/c20-19(21)5-3-9(4-6-19)10-1-2-14-11(7-10)15(24)12-8-13(18(25)26)16(22)23-17(12)27-14/h1-2,7-9H,3-6H2,(H2,22,23)(H,25,26).
What are the key properties of 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 374.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 130275496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).