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

C31H38F2N6O4 — CID 134382333

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1CCCOC(C)(C)O
InChIInChI=1S/C31H38F2N6O4/c1-21-19-38(14-13-37(21)12-7-15-42-31(2,3)41)30-34-17-24(18-35-30)22-10-11-25-26(16-22)39(36(4)28(25)40)20-23-8-5-6-9-27(23)43-29(32)33/h5-6,8-11,16-18,21,29,41H,7,12-15,19-20H2,1-4H3/t21-/m1/s1
InChIKeyJPIMWZHXBHCVDE-OAQYLSRUSA-N
MW596.68 g/mol
LogP4.09
Rot. Bonds11

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

1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 134382333) has the molecular formula C31H38F2N6O4 and a molecular weight of 596.68 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID134382333
Molecular FormulaC31H38F2N6O4
Molecular Weight596.68 g/mol
Exact Mass596.29
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(F)F)c4c3)cn2)CCN1CCCOC(C)(C)O
InChIInChI=1S/C31H38F2N6O4/c1-21-19-38(14-13-37(21)12-7-15-42-31(2,3)41)30-34-17-24(18-35-30)22-10-11-25-26(16-22)39(36(4)28(25)40)20-23-8-5-6-9-27(23)43-29(32)33/h5-6,8-11,16-18,21,29,41H,7,12-15,19-20H2,1-4H3/t21-/m1/s1
InChIKeyJPIMWZHXBHCVDE-OAQYLSRUSA-N
XLogP4.09
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 134382333) is 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-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-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-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)CCN1CCCOC(C)(C)O.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is JPIMWZHXBHCVDE-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H38F2N6O4/c1-21-19-38(14-13-37(21)12-7-15-42-31(2,3)41)30-34-17-24(18-35-30)22-10-11-25-26(16-22)39(36(4)28(25)40)20-23-8-5-6-9-27(23)43-29(32)33/h5-6,8-11,16-18,21,29,41H,7,12-15,19-20H2,1-4H3/t21-/m1/s1.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 596.68 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-[3-(2-hydroxypropan-2-yloxy)propyl]-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 134382333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).