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

C36H42F2N8O2 — CID 177383197

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

tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate (PubChem CID 177383197) has the molecular formula C36H42F2N8O2 and a molecular weight of 656.78 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 177383197
• Molecular Formula: C36H42F2N8O2
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.34
• IUPAC Name: tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate
• SMILES: CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2)CC1
• InChI: InChI=1S/C36H42F2N8O2/c1-36(2,3)48-35(47)45-11-9-27(10-12-45)46-32-22-28(44-15-13-43(4)14-16-44)6-7-29(32)34(42-46)39-33-30-20-23(5-8-31(30)40-41-33)17-24-18-25(37)21-26(38)19-24/h5-8,18-22,27H,9-17H2,1-4H3,(H2,39,40,41,42)
• InChIKey: IEEQSROARLQNLC-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 94.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate (CID 177383197) is tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate is CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2)CC1.

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

The InChIKey is IEEQSROARLQNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N8O2/c1-36(2,3)48-35(47)45-11-9-27(10-12-45)46-32-22-28(44-15-13-43(4)14-16-44)6-7-29(32)34(42-46)39-33-30-20-23(5-8-31(30)40-41-33)17-24-18-25(37)21-26(38)19-24/h5-8,18-22,27H,9-17H2,1-4H3,(H2,39,40,41,42).

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

tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate has a molecular weight of 656.78 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177383197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).