1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

C27H28F2N6O4 — CID 122620386

About 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 122620386) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

• Compound Name: 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
• PubChem CID: 122620386
• Molecular Formula: C27H28F2N6O4
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.21
• IUPAC Name: 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
• SMILES: C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1C(=O)CO
• InChI: InChI=1S/C27H28F2N6O4/c1-17-14-33(9-10-34(17)24(37)16-36)27-30-12-20(13-31-27)18-7-8-21-22(11-18)35(32(2)25(21)38)15-19-5-3-4-6-23(19)39-26(28)29/h3-8,11-13,17,26,36H,9-10,14-16H2,1-2H3/t17-/m1/s1
• InChIKey: SBZMJQFJAADDTJ-QGZVFWFLSA-N
• XLogP: 2.48
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?

The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 122620386) is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?

The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is C[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1C(=O)CO.

What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?

The InChIKey is SBZMJQFJAADDTJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-17-14-33(9-10-34(17)24(37)16-36)27-30-12-20(13-31-27)18-7-8-21-22(11-18)35(32(2)25(21)38)15-19-5-3-4-6-23(19)39-26(28)29/h3-8,11-13,17,26,36H,9-10,14-16H2,1-2H3/t17-/m1/s1.

What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?

1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 538.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 122620386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).