[3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone

About [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone

[3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone (PubChem CID 176684444) has the molecular formula C24H24F4N6O5 and a molecular weight of 552.49 g/mol. Its IUPAC name is [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name	[3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone
PubChem CID	176684444
Molecular Formula	C24H24F4N6O5
Molecular Weight	552.49 g/mol
Exact Mass	552.17
IUPAC Name	[3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone
SMILES	CC1CN(C(=O)c2nc(C(O)(O)O)ccc2-c2ncccn2)C(CNc2ncc(C(F)(F)F)cc2F)C(C)O1
InChI	InChI=1S/C24H24F4N6O5/c1-12-11-34(17(13(2)39-12)10-32-21-16(25)8-14(9-31-21)23(26,27)28)22(35)19-15(20-29-6-3-7-30-20)4-5-18(33-19)24(36,37)38/h3-9,12-13,17,36-38H,10-11H2,1-2H3,(H,31,32)
InChIKey	ZRVKSOKTLQYAEQ-UHFFFAOYSA-N
XLogP	1.91
TPSA	153.82 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone?

The IUPAC name of [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone (CID 176684444) is [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone?

The canonical SMILES for [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone is CC1CN(C(=O)c2nc(C(O)(O)O)ccc2-c2ncccn2)C(CNc2ncc(C(F)(F)F)cc2F)C(C)O1.

What is the InChIKey of [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone?

The InChIKey is ZRVKSOKTLQYAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O5/c1-12-11-34(17(13(2)39-12)10-32-21-16(25)8-14(9-31-21)23(26,27)28)22(35)19-15(20-29-6-3-7-30-20)4-5-18(33-19)24(36,37)38/h3-9,12-13,17,36-38H,10-11H2,1-2H3,(H,31,32).

What are the key properties of [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone?

[3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone has a molecular weight of 552.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2,6-dimethylmorpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 176684444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).