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

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

[2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone (PubChem CID 176684306) has the molecular formula C23H21F5N6O5 and a molecular weight of 556.45 g/mol. Its IUPAC name is [2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name	[2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone
PubChem CID	176684306
Molecular Formula	C23H21F5N6O5
Molecular Weight	556.45 g/mol
Exact Mass	556.15
IUPAC Name	[2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone
SMILES	CC1OC(F)(F)CN(C(=O)c2nc(C(O)(O)O)ccc2-c2ncccn2)C1CNc1ccc(C(F)(F)F)cn1
InChI	InChI=1S/C23H21F5N6O5/c1-12-15(10-32-17-6-3-13(9-31-17)22(26,27)28)34(11-21(24,25)39-12)20(35)18-14(19-29-7-2-8-30-19)4-5-16(33-18)23(36,37)38/h2-9,12,15,36-38H,10-11H2,1H3,(H,31,32)
InChIKey	ONZMDJYCWDWNGW-UHFFFAOYSA-N
XLogP	1.97
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	556.45
LogP ≤ 5	1.97
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 [2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone?

The IUPAC name of [2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone (CID 176684306) is [2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone.

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

The canonical SMILES for [2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone is CC1OC(F)(F)CN(C(=O)c2nc(C(O)(O)O)ccc2-c2ncccn2)C1CNc1ccc(C(F)(F)F)cn1.

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

The InChIKey is ONZMDJYCWDWNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O5/c1-12-15(10-32-17-6-3-13(9-31-17)22(26,27)28)34(11-21(24,25)39-12)20(35)18-14(19-29-7-2-8-30-19)4-5-16(33-18)23(36,37)38/h2-9,12,15,36-38H,10-11H2,1H3,(H,31,32).

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

[2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone has a molecular weight of 556.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-[3-pyrimidin-2-yl-6-(trihydroxymethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 176684306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).