[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C38H47F2N7O7 — CID 122620294

IUPAC[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H](C)C5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C38H47F2N7O7/c1-22(2)32(43-37(51)54-38(5,6)7)34(50)52-21-31(48)46-14-13-45(19-24(46)4)36-41-17-27(18-42-36)25-10-11-28-29(16-25)47(44(8)33(28)49)20-26-15-23(3)9-12-30(26)53-35(39)40/h9-12,15-18,22,24,32,35H,13-14,19-21H2,1-8H3,(H,43,51)/t24-,32+/m1/s1
InChIKeyXUJNJIAMCIEVOD-QNLPTKCRSA-N
MW751.83 g/mol
LogP4.88
Rot. Bonds11

About [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 122620294) has the molecular formula C38H47F2N7O7 and a molecular weight of 751.83 g/mol. Its IUPAC name is [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID122620294
Molecular FormulaC38H47F2N7O7
Molecular Weight751.83 g/mol
Exact Mass751.35
IUPAC Name[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H](C)C5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C38H47F2N7O7/c1-22(2)32(43-37(51)54-38(5,6)7)34(50)52-21-31(48)46-14-13-45(19-24(46)4)36-41-17-27(18-42-36)25-10-11-28-29(16-25)47(44(8)33(28)49)20-26-15-23(3)9-12-30(26)53-35(39)40/h9-12,15-18,22,24,32,35H,13-14,19-21H2,1-8H3,(H,43,51)/t24-,32+/m1/s1
InChIKeyXUJNJIAMCIEVOD-QNLPTKCRSA-N
XLogP4.88
TPSA150.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.83
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 122620294) is [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H](C)C5)nc4)ccc3c(=O)n2C)c1.
What is the InChIKey of [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XUJNJIAMCIEVOD-QNLPTKCRSA-N. The full InChI is InChI=1S/C38H47F2N7O7/c1-22(2)32(43-37(51)54-38(5,6)7)34(50)52-21-31(48)46-14-13-45(19-24(46)4)36-41-17-27(18-42-36)25-10-11-28-29(16-25)47(44(8)33(28)49)20-26-15-23(3)9-12-30(26)53-35(39)40/h9-12,15-18,22,24,32,35H,13-14,19-21H2,1-8H3,(H,43,51)/t24-,32+/m1/s1.
What are the key properties of [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 751.83 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 122620294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).