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

C49H52F2N10O7 — CID 156767386

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 156767386) has the molecular formula C49H52F2N10O7 and a molecular weight of 931.01 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• PubChem CID: 156767386
• Molecular Formula: C49H52F2N10O7
• Molecular Weight: 931.01 g/mol
• Exact Mass: 930.40
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
• SMILES: O=C(CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C49H52F2N10O7/c50-31-23-30(24-32(51)26-31)22-29-6-9-38-37(25-29)45(58-57-38)56-46(64)35-8-7-34(27-40(35)54-33-12-20-68-21-13-33)60-18-16-59(17-19-60)28-43(63)53-15-2-1-14-52-39-5-3-4-36-44(39)49(67)61(48(36)66)41-10-11-42(62)55-47(41)65/h3-9,23-27,33,41,52,54H,1-2,10-22,28H2,(H,53,63)(H,55,62,65)(H2,56,57,58,64)
• InChIKey: IEXKGWIPCKHQAR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 210.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 156767386) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C(CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is IEXKGWIPCKHQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N10O7/c50-31-23-30(24-32(51)26-31)22-29-6-9-38-37(25-29)45(58-57-38)56-46(64)35-8-7-34(27-40(35)54-33-12-20-68-21-13-33)60-18-16-59(17-19-60)28-43(63)53-15-2-1-14-52-39-5-3-4-36-44(39)49(67)61(48(36)66)41-10-11-42(62)55-47(41)65/h3-9,23-27,33,41,52,54H,1-2,10-22,28H2,(H,53,63)(H,55,62,65)(H2,56,57,58,64).

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 931.01 g/mol, XLogP of 4.81, 16 rotatable bonds, 6 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-2-oxoethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 156767386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).