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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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
CID 122621921
7-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 122620469
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620386
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 134382298
1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 160704472
6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 157318760
6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620371
tert-butyl 4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 122620684
[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122620922
methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620418
methyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620416

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).