3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid

C26H20F4N2O3 — CID 90372598

IUPAC3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc2c(c1)CCC(c1nc(-c3cccnc3C(F)(F)F)ccc1F)O2
InChIInChI=1S/C26H20F4N2O3/c1-2-4-15(14-23(33)34)16-6-10-21-17(13-16)7-11-22(35-21)24-19(27)8-9-20(32-24)18-5-3-12-31-25(18)26(28,29)30/h3,5-6,8-10,12-13,15,22H,7,11,14H2,1H3,(H,33,34)
InChIKeyRQPGTIRICHBBJM-UHFFFAOYSA-N
MW484.45 g/mol
LogP5.95
Rot. Bonds5

About 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid

3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid (PubChem CID 90372598) has the molecular formula C26H20F4N2O3 and a molecular weight of 484.45 g/mol. Its IUPAC name is 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid
PubChem CID90372598
Molecular FormulaC26H20F4N2O3
Molecular Weight484.45 g/mol
Exact Mass484.14
IUPAC Name3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc2c(c1)CCC(c1nc(-c3cccnc3C(F)(F)F)ccc1F)O2
InChIInChI=1S/C26H20F4N2O3/c1-2-4-15(14-23(33)34)16-6-10-21-17(13-16)7-11-22(35-21)24-19(27)8-9-20(32-24)18-5-3-12-31-25(18)26(28,29)30/h3,5-6,8-10,12-13,15,22H,7,11,14H2,1H3,(H,33,34)
InChIKeyRQPGTIRICHBBJM-UHFFFAOYSA-N
XLogP5.95
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid?
The IUPAC name of 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid (CID 90372598) is 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid.
What is the SMILES notation for 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid?
The canonical SMILES for 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc2c(c1)CCC(c1nc(-c3cccnc3C(F)(F)F)ccc1F)O2.
What is the InChIKey of 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid?
The InChIKey is RQPGTIRICHBBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O3/c1-2-4-15(14-23(33)34)16-6-10-21-17(13-16)7-11-22(35-21)24-19(27)8-9-20(32-24)18-5-3-12-31-25(18)26(28,29)30/h3,5-6,8-10,12-13,15,22H,7,11,14H2,1H3,(H,33,34).
What are the key properties of 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid?
3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid has a molecular weight of 484.45 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-3,4-dihydro-2H-chromen-6-yl]hex-4-ynoic acid is sourced from PubChem (CID 90372598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).