3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C22H22F2N10O2 — CID 170326402

About 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170326402) has the molecular formula C22H22F2N10O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 170326402
• Molecular Formula: C22H22F2N10O2
• Molecular Weight: 496.48 g/mol
• Exact Mass: 496.19
• IUPAC Name: 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: Cc1nn(CC(F)F)cc1Nc1nccc(-c2cccc(-n3cc(C4(O)CCN(C)C4=O)nn3)n2)n1
• InChI: InChI=1S/C22H22F2N10O2/c1-13-16(10-33(30-13)12-18(23)24)28-21-25-8-6-15(27-21)14-4-3-5-19(26-14)34-11-17(29-31-34)22(36)7-9-32(2)20(22)35/h3-6,8,10-11,18,36H,7,9,12H2,1-2H3,(H,25,27,28)
• InChIKey: MFRJLDKGJOEBIA-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 139.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.48
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170326402) is 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one is Cc1nn(CC(F)F)cc1Nc1nccc(-c2cccc(-n3cc(C4(O)CCN(C)C4=O)nn3)n2)n1.

What is the InChIKey of 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is MFRJLDKGJOEBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N10O2/c1-13-16(10-33(30-13)12-18(23)24)28-21-25-8-6-15(27-21)14-4-3-5-19(26-14)34-11-17(29-31-34)22(36)7-9-32(2)20(22)35/h3-6,8,10-11,18,36H,7,9,12H2,1-2H3,(H,25,27,28).

What are the key properties of 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?

3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 496.48 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170326402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).