tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate

C35H40F2N8O2 — CID 177383192

About tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 177383192) has the molecular formula C35H40F2N8O2 and a molecular weight of 642.76 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 177383192
• Molecular Formula: C35H40F2N8O2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.32
• IUPAC Name: tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate
• SMILES: CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CN(C(=O)OC(C)(C)C)C4)c3c2)CC1
• InChI: InChI=1S/C35H40F2N8O2/c1-35(2,3)47-34(46)44-19-24(20-44)21-45-31-18-27(43-11-9-42(4)10-12-43)6-7-28(31)33(41-45)38-32-29-16-22(5-8-30(29)39-40-32)13-23-14-25(36)17-26(37)15-23/h5-8,14-18,24H,9-13,19-21H2,1-4H3,(H2,38,39,40,41)
• InChIKey: HPUJJONLSPQCCL-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 94.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate (CID 177383192) is tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate is CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CN(C(=O)OC(C)(C)C)C4)c3c2)CC1.

What is the InChIKey of tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is HPUJJONLSPQCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2N8O2/c1-35(2,3)47-34(46)44-19-24(20-44)21-45-31-18-27(43-11-9-42(4)10-12-43)6-7-28(31)33(41-45)38-32-29-16-22(5-8-30(29)39-40-32)13-23-14-25(36)17-26(37)15-23/h5-8,14-18,24H,9-13,19-21H2,1-4H3,(H2,38,39,40,41).

What are the key properties of tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 642.76 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 177383192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).