N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

C48H49F2N9O7 — CID 157419146

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 157419146) has the molecular formula C48H49F2N9O7 and a molecular weight of 901.97 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 157419146
• Molecular Formula: C48H49F2N9O7
• Molecular Weight: 901.97 g/mol
• Exact Mass: 901.37
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCNC(=O)CN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)cc3C2=O)C(=O)C1
• InChI: InChI=1S/C48H49F2N9O7/c49-30-20-29(21-31(50)23-30)19-28-1-7-40-39(22-28)45(56-55-40)54-46(63)37-6-3-34(25-41(37)53-32-9-17-66-18-10-32)58-15-13-57(14-16-58)27-44(62)52-12-11-51-33-2-5-36-38(24-33)48(65)59(47(36)64)42-8-4-35(60)26-43(42)61/h1-3,5-7,20-25,32,42,51,53H,4,8-19,26-27H2,(H,52,62)(H2,54,55,56,63)
• InChIKey: ORFFDCLKIXBPOG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 198.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.97
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 157419146) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C1CCC(N2C(=O)c3ccc(NCCNC(=O)CN4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)cc3C2=O)C(=O)C1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is ORFFDCLKIXBPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F2N9O7/c49-30-20-29(21-31(50)23-30)19-28-1-7-40-39(22-28)45(56-55-40)54-46(63)37-6-3-34(25-41(37)53-32-9-17-66-18-10-32)58-15-13-57(14-16-58)27-44(62)52-12-11-51-33-2-5-36-38(24-33)48(65)59(47(36)64)42-8-4-35(60)26-43(42)61/h1-3,5-7,20-25,32,42,51,53H,4,8-19,26-27H2,(H,52,62)(H2,54,55,56,63).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 901.97 g/mol, XLogP of 4.91, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 157419146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).