4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol

C33H37F2N7O — CID 177383195

About 4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol

4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol (PubChem CID 177383195) has the molecular formula C33H37F2N7O and a molecular weight of 585.70 g/mol. Its IUPAC name is 4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol
• PubChem CID: 177383195
• Molecular Formula: C33H37F2N7O
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.30
• IUPAC Name: 4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol
• SMILES: CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CCC(O)CC4)c3c2)CC1
• InChI: InChI=1S/C33H37F2N7O/c1-40-10-12-41(13-11-40)26-5-8-28-31(19-26)42(20-21-2-6-27(43)7-3-21)39-33(28)36-32-29-17-22(4-9-30(29)37-38-32)14-23-15-24(34)18-25(35)16-23/h4-5,8-9,15-19,21,27,43H,2-3,6-7,10-14,20H2,1H3,(H2,36,37,38,39)
• InChIKey: IWKVFKAHEPBHFL-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 85.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol (CID 177383195) is 4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol is CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CCC(O)CC4)c3c2)CC1.

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

The InChIKey is IWKVFKAHEPBHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N7O/c1-40-10-12-41(13-11-40)26-5-8-28-31(19-26)42(20-21-2-6-27(43)7-3-21)39-33(28)36-32-29-17-22(4-9-30(29)37-38-32)14-23-15-24(34)18-25(35)16-23/h4-5,8-9,15-19,21,27,43H,2-3,6-7,10-14,20H2,1H3,(H2,36,37,38,39).

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

4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol has a molecular weight of 585.70 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 177383195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).