N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

C46H49F2N9O6 — CID 167435727

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(OCCCN3CCN(c4ccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c(NC5CCOCC5)c4)CC3)cc21
InChIInChI=1S/C46H49F2N9O6/c1-54-41-27-34(5-8-39(41)57(46(54)61)40-9-10-42(58)50-45(40)60)63-18-2-13-55-14-16-56(17-15-55)33-4-6-35(38(26-33)49-32-11-19-62-20-12-32)44(59)51-43-36-24-28(3-7-37(36)52-53-43)21-29-22-30(47)25-31(48)23-29/h3-8,22-27,32,40,49H,2,9-21H2,1H3,(H,50,58,60)(H2,51,52,53,59)
InChIKeyNPIRXMURFFEECO-UHFFFAOYSA-N
MW861.95 g/mol
LogP5.50
Rot. Bonds13

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 167435727) has the molecular formula C46H49F2N9O6 and a molecular weight of 861.95 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID167435727
Molecular FormulaC46H49F2N9O6
Molecular Weight861.95 g/mol
Exact Mass861.38
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(OCCCN3CCN(c4ccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c(NC5CCOCC5)c4)CC3)cc21
InChIInChI=1S/C46H49F2N9O6/c1-54-41-27-34(5-8-39(41)57(46(54)61)40-9-10-42(58)50-45(40)60)63-18-2-13-55-14-16-56(17-15-55)33-4-6-35(38(26-33)49-32-11-19-62-20-12-32)44(59)51-43-36-24-28(3-7-37(36)52-53-43)21-29-22-30(47)25-31(48)23-29/h3-8,22-27,32,40,49H,2,9-21H2,1H3,(H,50,58,60)(H2,51,52,53,59)
InChIKeyNPIRXMURFFEECO-UHFFFAOYSA-N
XLogP5.50
TPSA167.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.95
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 167435727) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(OCCCN3CCN(c4ccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c(NC5CCOCC5)c4)CC3)cc21.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is NPIRXMURFFEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N9O6/c1-54-41-27-34(5-8-39(41)57(46(54)61)40-9-10-42(58)50-45(40)60)63-18-2-13-55-14-16-56(17-15-55)33-4-6-35(38(26-33)49-32-11-19-62-20-12-32)44(59)51-43-36-24-28(3-7-37(36)52-53-43)21-29-22-30(47)25-31(48)23-29/h3-8,22-27,32,40,49H,2,9-21H2,1H3,(H,50,58,60)(H2,51,52,53,59).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 861.95 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 167435727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).