1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one

C24H24F2N6O2 — CID 145171636

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCNCC4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C24H24F2N6O2/c1-30-22(33)19-7-6-16(18-13-28-24(29-14-18)31-10-8-27-9-11-31)12-20(19)32(30)15-17-4-2-3-5-21(17)34-23(25)26/h2-7,12-14,23,27H,8-11,15H2,1H3
InChIKeyNRIJHTKJBZIPAQ-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.86
Rot. Bonds6

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one (PubChem CID 145171636) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
PubChem CID145171636
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCNCC4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C24H24F2N6O2/c1-30-22(33)19-7-6-16(18-13-28-24(29-14-18)31-10-8-27-9-11-31)12-20(19)32(30)15-17-4-2-3-5-21(17)34-23(25)26/h2-7,12-14,23,27H,8-11,15H2,1H3
InChIKeyNRIJHTKJBZIPAQ-UHFFFAOYSA-N
XLogP2.86
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one (CID 145171636) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCNCC4)nc3)cc2n1Cc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one?
The InChIKey is NRIJHTKJBZIPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-30-22(33)19-7-6-16(18-13-28-24(29-14-18)31-10-8-27-9-11-31)12-20(19)32(30)15-17-4-2-3-5-21(17)34-23(25)26/h2-7,12-14,23,27H,8-11,15H2,1H3.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one has a molecular weight of 466.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one is sourced from PubChem (CID 145171636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).