N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide

C26H24ClF2N5O2 — CID 46245012

About N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide

N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 46245012) has the molecular formula C26H24ClF2N5O2 and a molecular weight of 511.96 g/mol. Its IUPAC name is N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 46245012
• Molecular Formula: C26H24ClF2N5O2
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.16
• IUPAC Name: N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2cccc(C(=O)Nc3n[nH]c4ccc(OCc5c(F)ccc(F)c5Cl)cc34)c2)CC1
• InChI: InChI=1S/C26H24ClF2N5O2/c1-33-9-11-34(12-10-33)17-4-2-3-16(13-17)26(35)30-25-19-14-18(5-8-23(19)31-32-25)36-15-20-21(28)6-7-22(29)24(20)27/h2-8,13-14H,9-12,15H2,1H3,(H2,30,31,32,35)
• InChIKey: GYZIITLKAMLZEU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide (CID 46245012) is N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2cccc(C(=O)Nc3n[nH]c4ccc(OCc5c(F)ccc(F)c5Cl)cc34)c2)CC1.

What is the InChIKey of N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is GYZIITLKAMLZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O2/c1-33-9-11-34(12-10-33)17-4-2-3-16(13-17)26(35)30-25-19-14-18(5-8-23(19)31-32-25)36-15-20-21(28)6-7-22(29)24(20)27/h2-8,13-14H,9-12,15H2,1H3,(H2,30,31,32,35).

What are the key properties of N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?

N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 511.96 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chloro-3,6-difluorophenyl)methoxy]-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 46245012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).