1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one

C26H28F2N6O2 — CID 122629453

IUPAC1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN[C@H](C)C5)cn4)ccc3c(=O)n2C)c1
InChIInChI=1S/C26H28F2N6O2/c1-16-4-7-23(36-26(27)28)19(10-16)15-34-22-11-18(5-6-20(22)25(35)32(34)3)21-12-31-24(13-30-21)33-9-8-29-17(2)14-33/h4-7,10-13,17,26,29H,8-9,14-15H2,1-3H3/t17-/m1/s1
InChIKeyXXMBWUQUKRXUKQ-QGZVFWFLSA-N
MW494.55 g/mol
LogP3.55
Rot. Bonds6

About 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one

1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one (PubChem CID 122629453) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one
PubChem CID122629453
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN[C@H](C)C5)cn4)ccc3c(=O)n2C)c1
InChIInChI=1S/C26H28F2N6O2/c1-16-4-7-23(36-26(27)28)19(10-16)15-34-22-11-18(5-6-20(22)25(35)32(34)3)21-12-31-24(13-30-21)33-9-8-29-17(2)14-33/h4-7,10-13,17,26,29H,8-9,14-15H2,1-3H3/t17-/m1/s1
InChIKeyXXMBWUQUKRXUKQ-QGZVFWFLSA-N
XLogP3.55
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620329
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-(oxetane-2-carbonyl)piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 122620380
6-[2-(1-benzyl-3-methylpyrrolidin-3-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one
CID 122620747
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620386
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
6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[5-(bromomethyl)-2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620611
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
2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile
CID 122620287

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one (CID 122629453) is 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one is Cc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN[C@H](C)C5)cn4)ccc3c(=O)n2C)c1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one?
The InChIKey is XXMBWUQUKRXUKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-16-4-7-23(36-26(27)28)19(10-16)15-34-22-11-18(5-6-20(22)25(35)32(34)3)21-12-31-24(13-30-21)33-9-8-29-17(2)14-33/h4-7,10-13,17,26,29H,8-9,14-15H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one?
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one has a molecular weight of 494.55 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]indazol-3-one is sourced from PubChem (CID 122629453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).