N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide

C32H36F2N6O2 — CID 25176165

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25176165) has the molecular formula C32H36F2N6O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 25176165
• Molecular Formula: C32H36F2N6O2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCC(O)CC3)c2)CC1
• InChI: InChI=1S/C32H36F2N6O2/c1-39-10-12-40(13-11-39)25-5-8-27(30(19-25)35-24-3-6-26(41)7-4-24)32(42)36-31-28-17-20(2-9-29(28)37-38-31)14-21-15-22(33)18-23(34)16-21/h2,5,8-9,15-19,24,26,35,41H,3-4,6-7,10-14H2,1H3,(H2,36,37,38,42)
• InChIKey: COPINYWCESNOFK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 96.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 25176165) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCC(O)CC3)c2)CC1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is COPINYWCESNOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O2/c1-39-10-12-40(13-11-39)25-5-8-27(30(19-25)35-24-3-6-26(41)7-4-24)32(42)36-31-28-17-20(2-9-29(28)37-38-31)14-21-15-22(33)18-23(34)16-21/h2,5,8-9,15-19,24,26,35,41H,3-4,6-7,10-14H2,1H3,(H2,36,37,38,42).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 574.68 g/mol, XLogP of 5.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25176165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).