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

C25H25F2N5O2 — CID 122629452

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCCCC4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C25H25F2N5O2/c1-30-23(33)20-10-9-17(19-14-28-25(29-15-19)31-11-5-2-6-12-31)13-21(20)32(30)16-18-7-3-4-8-22(18)34-24(26)27/h3-4,7-10,13-15,24H,2,5-6,11-12,16H2,1H3
InChIKeyWXIIESHPLLEPMQ-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.44
Rot. Bonds6

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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one (PubChem CID 122629452) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
PubChem CID122629452
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCCCC4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C25H25F2N5O2/c1-30-23(33)20-10-9-17(19-14-28-25(29-15-19)31-11-5-2-6-12-31)13-21(20)32(30)16-18-7-3-4-8-22(18)34-24(26)27/h3-4,7-10,13-15,24H,2,5-6,11-12,16H2,1H3
InChIKeyWXIIESHPLLEPMQ-UHFFFAOYSA-N
XLogP4.44
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one (CID 122629452) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCCCC4)nc3)cc2n1Cc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one?
The InChIKey is WXIIESHPLLEPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-30-23(33)20-10-9-17(19-14-28-25(29-15-19)31-11-5-2-6-12-31)13-21(20)32(30)16-18-7-3-4-8-22(18)34-24(26)27/h3-4,7-10,13-15,24H,2,5-6,11-12,16H2,1H3.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one has a molecular weight of 465.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one is sourced from PubChem (CID 122629452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).