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

C47H47F2N9O6 — CID 167435689

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 167435689) has the molecular formula C47H47F2N9O6 and a molecular weight of 871.95 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 167435689
• Molecular Formula: C47H47F2N9O6
• Molecular Weight: 871.95 g/mol
• Exact Mass: 871.36
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCN(c6ccc(C(=O)Nc7n[nH]c8ccc(Cc9cc(F)cc(F)c9)cc78)c(NC7CCOCC7)c6)CC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H47F2N9O6/c48-29-20-28(21-30(49)23-29)19-27-1-6-39-38(22-27)43(54-53-39)52-44(60)36-5-3-33(25-40(36)50-31-10-17-64-18-11-31)55-13-15-56(16-14-55)34-9-12-57(26-34)32-2-4-35-37(24-32)47(63)58(46(35)62)41-7-8-42(59)51-45(41)61/h1-6,20-25,31,34,41,50H,7-19,26H2,(H,51,59,61)(H2,52,53,54,60)
• InChIKey: INRWQUDAMOSIJG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 172.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.95
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 167435689) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCN(c6ccc(C(=O)Nc7n[nH]c8ccc(Cc9cc(F)cc(F)c9)cc78)c(NC7CCOCC7)c6)CC5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

The InChIKey is INRWQUDAMOSIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F2N9O6/c48-29-20-28(21-30(49)23-29)19-27-1-6-39-38(22-27)43(54-53-39)52-44(60)36-5-3-33(25-40(36)50-31-10-17-64-18-11-31)55-13-15-56(16-14-55)34-9-12-57(26-34)32-2-4-35-37(24-32)47(63)58(46(35)62)41-7-8-42(59)51-45(41)61/h1-6,20-25,31,34,41,50H,7-19,26H2,(H,51,59,61)(H2,52,53,54,60).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 871.95 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 167435689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).