6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one

C29H31FN4O4 — CID 157086495

IUPAC6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one
SMILESCC(=O)N1CCC(Oc2cc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(C)F)c4c3)ccn2)CC1
InChIInChI=1S/C29H31FN4O4/c1-19(30)37-27-7-5-4-6-23(27)18-34-26-16-21(8-9-25(26)29(36)32(34)3)22-10-13-31-28(17-22)38-24-11-14-33(15-12-24)20(2)35/h4-10,13,16-17,19,24H,11-12,14-15,18H2,1-3H3
InChIKeyKRUVOBWMPXDQEH-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.53
Rot. Bonds7

About 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one

6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one (PubChem CID 157086495) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one
PubChem CID157086495
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one
SMILESCC(=O)N1CCC(Oc2cc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(C)F)c4c3)ccn2)CC1
InChIInChI=1S/C29H31FN4O4/c1-19(30)37-27-7-5-4-6-23(27)18-34-26-16-21(8-9-25(26)29(36)32(34)3)22-10-13-31-28(17-22)38-24-11-14-33(15-12-24)20(2)35/h4-10,13,16-17,19,24H,11-12,14-15,18H2,1-3H3
InChIKeyKRUVOBWMPXDQEH-UHFFFAOYSA-N
XLogP4.53
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one with MolForge

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Related Compounds

1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[3-hydroxy-1-(2-hydroxyacetyl)azetidin-3-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 158453808
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
1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[1-(oxan-4-yl)pyrazol-4-yl]indazol-3-one
CID 158586399
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620386
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
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
[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
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620608
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one?
The IUPAC name of 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one (CID 157086495) is 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one is CC(=O)N1CCC(Oc2cc(-c3ccc4c(=O)n(C)n(Cc5ccccc5OC(C)F)c4c3)ccn2)CC1.
What is the InChIKey of 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one?
The InChIKey is KRUVOBWMPXDQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-19(30)37-27-7-5-4-6-23(27)18-34-26-16-21(8-9-25(26)29(36)32(34)3)22-10-13-31-28(17-22)38-24-11-14-33(15-12-24)20(2)35/h4-10,13,16-17,19,24H,11-12,14-15,18H2,1-3H3.
What are the key properties of 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one?
6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one has a molecular weight of 518.59 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 157086495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).