1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C24H20F4N6O2 — CID 159866374

About 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 159866374) has the molecular formula C24H20F4N6O2 and a molecular weight of 500.46 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
• PubChem CID: 159866374
• Molecular Formula: C24H20F4N6O2
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.16
• IUPAC Name: 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
• SMILES: COc1ncc(CC(=O)Cc2ccc(-c3cnc(Nc4cnn(C)c4)nc3)c(F)c2)cc1C(F)(F)F
• InChI: InChI=1S/C24H20F4N6O2/c1-34-13-17(12-32-34)33-23-30-10-16(11-31-23)19-4-3-14(8-21(19)25)5-18(35)6-15-7-20(24(26,27)28)22(36-2)29-9-15/h3-4,7-13H,5-6H2,1-2H3,(H,30,31,33)
• InChIKey: NRTVVAPOZDWZBL-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 159866374) is 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

The canonical SMILES for 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is COc1ncc(CC(=O)Cc2ccc(-c3cnc(Nc4cnn(C)c4)nc3)c(F)c2)cc1C(F)(F)F.

What is the InChIKey of 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

The InChIKey is NRTVVAPOZDWZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O2/c1-34-13-17(12-32-34)33-23-30-10-16(11-31-23)19-4-3-14(8-21(19)25)5-18(35)6-15-7-20(24(26,27)28)22(36-2)29-9-15/h3-4,7-13H,5-6H2,1-2H3,(H,30,31,33).

What are the key properties of 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?

1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 500.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 159866374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).