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

C31H36F2N6O4 — CID 122620329

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

tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 122620329) has the molecular formula C31H36F2N6O4 and a molecular weight of 594.66 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 122620329
• Molecular Formula: C31H36F2N6O4
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.28
• IUPAC Name: tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
• SMILES: Cc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)OC(C)(C)C)C(C)C5)nc4)ccc3c(=O)n2C)c1
• InChI: InChI=1S/C31H36F2N6O4/c1-19-7-10-26(42-28(32)33)22(13-19)18-39-25-14-21(8-9-24(25)27(40)36(39)6)23-15-34-29(35-16-23)37-11-12-38(20(2)17-37)30(41)43-31(3,4)5/h7-10,13-16,20,28H,11-12,17-18H2,1-6H3
• InChIKey: ZWPYTBOAXHUEPU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 94.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 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) is tert-butyl 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 tert-butyl 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 tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate is Cc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN(C(=O)OC(C)(C)C)C(C)C5)nc4)ccc3c(=O)n2C)c1.

What is the InChIKey of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is ZWPYTBOAXHUEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O4/c1-19-7-10-26(42-28(32)33)22(13-19)18-39-25-14-21(8-9-24(25)27(40)36(39)6)23-15-34-29(35-16-23)37-11-12-38(20(2)17-37)30(41)43-31(3,4)5/h7-10,13-16,20,28H,11-12,17-18H2,1-6H3.

What are the key properties of tert-butyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl 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 594.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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 122620329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).