2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate

C35H42F2N6O8S — CID 67030451

About 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate

2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (PubChem CID 67030451) has the molecular formula C35H42F2N6O8S and a molecular weight of 744.82 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
• PubChem CID: 67030451
• Molecular Formula: C35H42F2N6O8S
• Molecular Weight: 744.82 g/mol
• Exact Mass: 744.28
• IUPAC Name: 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate
• SMILES: COCCOCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2N[C@H](C)COC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21
• InChI: InChI=1S/C35H42F2N6O8S/c1-23(22-49-4)38-31-20-26(42-11-9-41(2)10-12-42)5-7-29(31)34(44)39-33-30-21-27(52(46,47)28-18-24(36)17-25(37)19-28)6-8-32(30)43(40-33)35(45)51-16-15-50-14-13-48-3/h5-8,17-21,23,38H,9-16,22H2,1-4H3,(H,39,40,44)/t23-/m1/s1
• InChIKey: VZJOJCQQYPUGTK-HSZRJFAPSA-N
• XLogP: 4.25
• TPSA: 153.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.82
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

The IUPAC name of 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate (CID 67030451) is 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate.

What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate is COCCOCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2N[C@H](C)COC)c2cc(S(=O)(=O)c3cc(F)cc(F)c3)ccc21.

What is the InChIKey of 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

The InChIKey is VZJOJCQQYPUGTK-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H42F2N6O8S/c1-23(22-49-4)38-31-20-26(42-11-9-41(2)10-12-42)5-7-29(31)34(44)39-33-30-21-27(52(46,47)28-18-24(36)17-25(37)19-28)6-8-32(30)43(40-33)35(45)51-16-15-50-14-13-48-3/h5-8,17-21,23,38H,9-16,22H2,1-4H3,(H,39,40,44)/t23-/m1/s1.

What are the key properties of 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate?

2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate has a molecular weight of 744.82 g/mol, XLogP of 4.25, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 67030451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).