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

C45H45F2N9O7 — CID 162486140

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

4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide (PubChem CID 162486140) has the molecular formula C45H45F2N9O7 and a molecular weight of 861.91 g/mol. Its IUPAC name is 4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
• PubChem CID: 162486140
• Molecular Formula: C45H45F2N9O7
• Molecular Weight: 861.91 g/mol
• Exact Mass: 861.34
• IUPAC Name: 4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
• SMILES: O=Cc1cc(NCC(=O)N2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)ccc1C(=O)NC1CCC(=O)NC1=O
• InChI: InChI=1S/C45H45F2N9O7/c46-29-18-27(19-30(47)22-29)17-26-1-6-37-36(20-26)42(54-53-37)52-44(61)35-5-3-33(23-39(35)49-31-9-15-63-16-10-31)55-11-13-56(14-12-55)41(59)24-48-32-2-4-34(28(21-32)25-57)43(60)50-38-7-8-40(58)51-45(38)62/h1-6,18-23,25,31,38,48-49H,7-17,24H2,(H,50,60)(H,51,58,62)(H2,52,53,54,61)
• InChIKey: BACXJWRTYNWEJS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 206.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.91
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide?

The IUPAC name of 4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide (CID 162486140) is 4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide.

What is the SMILES notation for 4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide?

The canonical SMILES for 4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide is O=Cc1cc(NCC(=O)N2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)ccc1C(=O)NC1CCC(=O)NC1=O.

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

The InChIKey is BACXJWRTYNWEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F2N9O7/c46-29-18-27(19-30(47)22-29)17-26-1-6-37-36(20-26)42(54-53-37)52-44(61)35-5-3-33(23-39(35)49-31-9-15-63-16-10-31)55-11-13-56(14-12-55)41(59)24-48-32-2-4-34(28(21-32)25-57)43(60)50-38-7-8-40(58)51-45(38)62/h1-6,18-23,25,31,38,48-49H,7-17,24H2,(H,50,60)(H,51,58,62)(H2,52,53,54,61).

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

4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide has a molecular weight of 861.91 g/mol, XLogP of 4.38, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide is sourced from PubChem (CID 162486140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).