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

C30H32F2N6O4 — CID 122620380

IUPAC1-[[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
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)C6CCO6)[C@H](C)C5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C30H32F2N6O4/c1-18-4-7-25(42-29(31)32)21(12-18)17-38-24-13-20(5-6-23(24)27(39)35(38)3)22-14-33-30(34-15-22)36-9-10-37(19(2)16-36)28(40)26-8-11-41-26/h4-7,12-15,19,26,29H,8-11,16-17H2,1-3H3/t19-,26?/m1/s1
InChIKeyGMXPXLRIZMTLIR-ICCFGIFFSA-N
MW578.62 g/mol
LogP3.58
Rot. Bonds7

About 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

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 (PubChem CID 122620380) has the molecular formula C30H32F2N6O4 and a molecular weight of 578.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID122620380
Molecular FormulaC30H32F2N6O4
Molecular Weight578.62 g/mol
Exact Mass578.25
IUPAC Name1-[[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
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)C6CCO6)[C@H](C)C5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C30H32F2N6O4/c1-18-4-7-25(42-29(31)32)21(12-18)17-38-24-13-20(5-6-23(24)27(39)35(38)3)22-14-33-30(34-15-22)36-9-10-37(19(2)16-36)28(40)26-8-11-41-26/h4-7,12-15,19,26,29H,8-11,16-17H2,1-3H3/t19-,26?/m1/s1
InChIKeyGMXPXLRIZMTLIR-ICCFGIFFSA-N
XLogP3.58
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-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
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
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
[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]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one
CID 122629469
7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 122620574
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)C6CCO6)[C@H](C)C5)nc4)ccc3c(=O)n2C)c1.
What is the InChIKey of 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?
The InChIKey is GMXPXLRIZMTLIR-ICCFGIFFSA-N. The full InChI is InChI=1S/C30H32F2N6O4/c1-18-4-7-25(42-29(31)32)21(12-18)17-38-24-13-20(5-6-23(24)27(39)35(38)3)22-14-33-30(34-15-22)36-9-10-37(19(2)16-36)28(40)26-8-11-41-26/h4-7,12-15,19,26,29H,8-11,16-17H2,1-3H3/t19-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 578.62 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122620380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).