N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide

C33H37F2N5O3 — CID 148768271

About N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide

N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide (PubChem CID 148768271) has the molecular formula C33H37F2N5O3 and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide
• PubChem CID: 148768271
• Molecular Formula: C33H37F2N5O3
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(C(O)c5cc(F)cc(F)c5)cc34)c(CCC3CCOCC3)c2)CC1
• InChI: InChI=1S/C33H37F2N5O3/c1-39-10-12-40(13-11-39)27-5-6-28(22(18-27)3-2-21-8-14-43-15-9-21)33(42)36-32-29-19-23(4-7-30(29)37-38-32)31(41)24-16-25(34)20-26(35)17-24/h4-7,16-21,31,41H,2-3,8-15H2,1H3,(H2,36,37,38,42)
• InChIKey: OHXAFGWEUWOHPL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 93.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide (CID 148768271) is N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide.

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

The canonical SMILES for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(C(O)c5cc(F)cc(F)c5)cc34)c(CCC3CCOCC3)c2)CC1.

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

The InChIKey is OHXAFGWEUWOHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O3/c1-39-10-12-40(13-11-39)27-5-6-28(22(18-27)3-2-21-8-14-43-15-9-21)33(42)36-32-29-19-23(4-7-30(29)37-38-32)31(41)24-16-25(34)20-26(35)17-24/h4-7,16-21,31,41H,2-3,8-15H2,1H3,(H2,36,37,38,42).

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

N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide has a molecular weight of 589.69 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[2-(oxan-4-yl)ethyl]benzamide is sourced from PubChem (CID 148768271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).