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

C49H50F2N8O7 — CID 169020733

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OC4CCC(N5CCN(c6ccc(C(=O)Nc7n[nH]c8ccc(Cc9cc(F)cc(F)c9)cc78)c(NC7CCOCC7)c6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C49H50F2N8O7/c50-30-22-29(23-31(51)25-30)21-28-1-10-41-40(24-28)45(56-55-41)54-46(61)38-8-4-34(26-42(38)52-32-13-19-65-20-14-32)58-17-15-57(16-18-58)33-2-5-35(6-3-33)66-36-7-9-37-39(27-36)49(64)59(48(37)63)43-11-12-44(60)53-47(43)62/h1,4,7-10,22-27,32-33,35,43,52H,2-3,5-6,11-21H2,(H,53,60,62)(H2,54,55,56,61)
InChIKeyAQQAUUCTYVNIPA-UHFFFAOYSA-N
MW900.98 g/mol
LogP6.19
Rot. Bonds11

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 169020733) has the molecular formula C49H50F2N8O7 and a molecular weight of 900.98 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID169020733
Molecular FormulaC49H50F2N8O7
Molecular Weight900.98 g/mol
Exact Mass900.38
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OC4CCC(N5CCN(c6ccc(C(=O)Nc7n[nH]c8ccc(Cc9cc(F)cc(F)c9)cc78)c(NC7CCOCC7)c6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C49H50F2N8O7/c50-30-22-29(23-31(51)25-30)21-28-1-10-41-40(24-28)45(56-55-41)54-46(61)38-8-4-34(26-42(38)52-32-13-19-65-20-14-32)58-17-15-57(16-18-58)33-2-5-35(6-3-33)66-36-7-9-37-39(27-36)49(64)59(48(37)63)43-11-12-44(60)53-47(43)62/h1,4,7-10,22-27,32-33,35,43,52H,2-3,5-6,11-21H2,(H,53,60,62)(H2,54,55,56,61)
InChIKeyAQQAUUCTYVNIPA-UHFFFAOYSA-N
XLogP6.19
TPSA178.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.98
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 169020733) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is O=C1CCC(N2C(=O)c3ccc(OC4CCC(N5CCN(c6ccc(C(=O)Nc7n[nH]c8ccc(Cc9cc(F)cc(F)c9)cc78)c(NC7CCOCC7)c6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is AQQAUUCTYVNIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N8O7/c50-30-22-29(23-31(51)25-30)21-28-1-10-41-40(24-28)45(56-55-41)54-46(61)38-8-4-34(26-42(38)52-32-13-19-65-20-14-32)58-17-15-57(16-18-58)33-2-5-35(6-3-33)66-36-7-9-37-39(27-36)49(64)59(48(37)63)43-11-12-44(60)53-47(43)62/h1,4,7-10,22-27,32-33,35,43,52H,2-3,5-6,11-21H2,(H,53,60,62)(H2,54,55,56,61).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 900.98 g/mol, XLogP of 6.19, 11 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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 169020733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).