7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one

C22H21F3N2O6 — CID 129100297

IUPAC7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one
SMILESCC1OC(CO)C(O)C(O)C1Nc1ccc2c(C(F)(F)F)c(-c3ccccn3)c(=O)oc2c1
InChIInChI=1S/C22H21F3N2O6/c1-10-18(20(30)19(29)15(9-28)32-10)27-11-5-6-12-14(8-11)33-21(31)16(17(12)22(23,24)25)13-4-2-3-7-26-13/h2-8,10,15,18-20,27-30H,9H2,1H3
InChIKeyVGWUGXISZWSPPG-UHFFFAOYSA-N
MW466.41 g/mol
LogP2.16
Rot. Bonds4

About 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one

7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one (PubChem CID 129100297) has the molecular formula C22H21F3N2O6 and a molecular weight of 466.41 g/mol. Its IUPAC name is 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one
PubChem CID129100297
Molecular FormulaC22H21F3N2O6
Molecular Weight466.41 g/mol
Exact Mass466.14
IUPAC Name7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one
SMILESCC1OC(CO)C(O)C(O)C1Nc1ccc2c(C(F)(F)F)c(-c3ccccn3)c(=O)oc2c1
InChIInChI=1S/C22H21F3N2O6/c1-10-18(20(30)19(29)15(9-28)32-10)27-11-5-6-12-14(8-11)33-21(31)16(17(12)22(23,24)25)13-4-2-3-7-26-13/h2-8,10,15,18-20,27-30H,9H2,1H3
InChIKeyVGWUGXISZWSPPG-UHFFFAOYSA-N
XLogP2.16
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-(3-Aminochroman-7-yl)-2-(trifluoromethyl)isonicotinamide
CID 118694682
N-[4-tert-Butyl-3-(2-hydroxy-ethoxy)-phenyl]-4-(3-trifluoromethyl-pyridin-2-yl)-benzamide
CID 11328609
[1-(carboxymethyl)-6-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium
CID 89020771
7-Piperazin-1-yl-3-[4-(trifluoromethyl)pyridin-2-yl]chromen-2-one
CID 89655359
7-Piperazin-1-yl-3-[6-(trifluoromethyl)pyridin-2-yl]chromen-2-one
CID 89655645
5-Fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one
CID 89655650
8-Fluoro-7-piperazin-1-yl-3-pyridin-2-ylchromen-2-one
CID 89655734
7-(4-Methylpiperazin-1-yl)-3-[2-(trifluoromethyl)pyridin-3-yl]chromen-2-one
CID 89655737
7-Piperazin-1-yl-3-[2-(trifluoromethyl)pyridin-3-yl]chromen-2-one
CID 89655855
[1-(Carboxymethyl)-6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-3-yl]-oxo-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methoxy]phosphanium
CID 91154120
3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one
CID 118041566
N-(3-amino-3,4-dihydro-2H-chromen-7-yl)-2-(trifluoromethyl)pyridine-4-carboxamide
CID 118694683

Frequently Asked Questions

What is the IUPAC name of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one (CID 129100297) is 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one is CC1OC(CO)C(O)C(O)C1Nc1ccc2c(C(F)(F)F)c(-c3ccccn3)c(=O)oc2c1.
What is the InChIKey of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is VGWUGXISZWSPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O6/c1-10-18(20(30)19(29)15(9-28)32-10)27-11-5-6-12-14(8-11)33-21(31)16(17(12)22(23,24)25)13-4-2-3-7-26-13/h2-8,10,15,18-20,27-30H,9H2,1H3.
What are the key properties of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one?
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 466.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 129100297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).