6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one

C39H34F4N4O5 — CID 158708103

IUPAC6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one
SMILESC[C@@H]1CN(c2ccc3c(n2)CC(=O)CO3)[C@H](c2ccccc2)CO1.Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)CC(=O)CO2
InChIInChI=1S/C20H14F4N2O2.C19H20N2O3/c1-11-6-14(21)3-4-16(11)26-17(9-19(25-26)20(22,23)24)12-2-5-18-13(7-12)8-15(27)10-28-18;1-13-10-21(17(12-23-13)14-5-3-2-4-6-14)19-8-7-18-16(20-19)9-15(22)11-24-18/h2-7,9H,8,10H2,1H3;2-8,13,17H,9-12H2,1H3/t;13-,17+/m.1/s1
InChIKeyIIJKELBHQMWYOU-SLTIJBEOSA-N
MW714.72 g/mol
LogP7.06
Rot. Bonds4

About 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one

6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one (PubChem CID 158708103) has the molecular formula C39H34F4N4O5 and a molecular weight of 714.72 g/mol. Its IUPAC name is 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one.

Molecular Properties

Compound Name6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one
PubChem CID158708103
Molecular FormulaC39H34F4N4O5
Molecular Weight714.72 g/mol
Exact Mass714.25
IUPAC Name6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one
SMILESC[C@@H]1CN(c2ccc3c(n2)CC(=O)CO3)[C@H](c2ccccc2)CO1.Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)CC(=O)CO2
InChIInChI=1S/C20H14F4N2O2.C19H20N2O3/c1-11-6-14(21)3-4-16(11)26-17(9-19(25-26)20(22,23)24)12-2-5-18-13(7-12)8-15(27)10-28-18;1-13-10-21(17(12-23-13)14-5-3-2-4-6-14)19-8-7-18-16(20-19)9-15(22)11-24-18/h2-7,9H,8,10H2,1H3;2-8,13,17H,9-12H2,1H3/t;13-,17+/m.1/s1
InChIKeyIIJKELBHQMWYOU-SLTIJBEOSA-N
XLogP7.06
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.72
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one?
The IUPAC name of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one (CID 158708103) is 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one.
What is the SMILES notation for 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one?
The canonical SMILES for 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one is C[C@@H]1CN(c2ccc3c(n2)CC(=O)CO3)[C@H](c2ccccc2)CO1.Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)CC(=O)CO2.
What is the InChIKey of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one?
The InChIKey is IIJKELBHQMWYOU-SLTIJBEOSA-N. The full InChI is InChI=1S/C20H14F4N2O2.C19H20N2O3/c1-11-6-14(21)3-4-16(11)26-17(9-19(25-26)20(22,23)24)12-2-5-18-13(7-12)8-15(27)10-28-18;1-13-10-21(17(12-23-13)14-5-3-2-4-6-14)19-8-7-18-16(20-19)9-15(22)11-24-18/h2-7,9H,8,10H2,1H3;2-8,13,17H,9-12H2,1H3/t;13-,17+/m.1/s1.
What are the key properties of 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one?
6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one has a molecular weight of 714.72 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-4H-chromen-3-one;6-[(2R,5R)-2-methyl-5-phenylmorpholin-4-yl]-4H-pyrano[3,2-b]pyridin-3-one is sourced from PubChem (CID 158708103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).