3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid

C16H15FN2O3 — CID 77105137

IUPAC3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCOc2c(F)cccc21
InChIInChI=1S/C16H15FN2O3/c17-13-3-1-2-11-10(5-7-22-15(11)13)8-19-14-9-18-6-4-12(14)16(20)21/h1-4,6,9-10,19H,5,7-8H2,(H,20,21)
InChIKeyCZLRDAQHSCGCNZ-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.90
Rot. Bonds4

About 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid

3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 77105137) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID77105137
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCOc2c(F)cccc21
InChIInChI=1S/C16H15FN2O3/c17-13-3-1-2-11-10(5-7-22-15(11)13)8-19-14-9-18-6-4-12(14)16(20)21/h1-4,6,9-10,19H,5,7-8H2,(H,20,21)
InChIKeyCZLRDAQHSCGCNZ-UHFFFAOYSA-N
XLogP2.90
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid (CID 77105137) is 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCC1CCOc2c(F)cccc21.
What is the InChIKey of 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is CZLRDAQHSCGCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c17-13-3-1-2-11-10(5-7-22-15(11)13)8-19-14-9-18-6-4-12(14)16(20)21/h1-4,6,9-10,19H,5,7-8H2,(H,20,21).
What are the key properties of 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid?
3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-fluoro-3,4-dihydro-2H-chromen-4-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77105137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).