methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate

C28H30F2N6O4 — CID 122620418

IUPACmethyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5OC(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C28H30F2N6O4/c1-17-5-8-24(40-26(29)30)20(11-17)16-36-23-12-19(6-7-22(23)25(37)33(36)3)21-13-31-27(32-14-21)34-9-10-35(18(2)15-34)28(38)39-4/h5-8,11-14,18,26H,9-10,15-16H2,1-4H3/t18-/m1/s1
InChIKeyOLMUEQUXFJBJDQ-GOSISDBHSA-N
MW552.58 g/mol
LogP4.03
Rot. Bonds6

About methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate

methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 122620418) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
PubChem CID122620418
Molecular FormulaC28H30F2N6O4
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Namemethyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5OC(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C28H30F2N6O4/c1-17-5-8-24(40-26(29)30)20(11-17)16-36-23-12-19(6-7-22(23)25(37)33(36)3)21-13-31-27(32-14-21)34-9-10-35(18(2)15-34)28(38)39-4/h5-8,11-14,18,26H,9-10,15-16H2,1-4H3/t18-/m1/s1
InChIKeyOLMUEQUXFJBJDQ-GOSISDBHSA-N
XLogP4.03
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of 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) is methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate is COC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5OC(F)F)c4c3)cn2)C[C@H]1C.
What is the InChIKey of methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is OLMUEQUXFJBJDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-17-5-8-24(40-26(29)30)20(11-17)16-36-23-12-19(6-7-22(23)25(37)33(36)3)21-13-31-27(32-14-21)34-9-10-35(18(2)15-34)28(38)39-4/h5-8,11-14,18,26H,9-10,15-16H2,1-4H3/t18-/m1/s1.
What are the key properties of methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 552.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 122620418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).