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

C46H49F2N9O5 — CID 169020792

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCn1nc(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/C46H49F2N9O5/c1-55-41-27-34(5-7-36(41)43(54-55)37-8-10-42(58)50-46(37)60)62-18-2-13-56-14-16-57(17-15-56)33-4-6-35(40(26-33)49-32-11-19-61-20-12-32)45(59)51-44-38-24-28(3-9-39(38)52-53-44)21-29-22-30(47)25-31(48)23-29/h3-7,9,22-27,32,37,49H,2,8,10-21H2,1H3,(H,50,58,60)(H2,51,52,53,59)
InChIKeyJOSMNMCEGMHYOE-UHFFFAOYSA-N
MW845.95 g/mol
LogP6.27
Rot. Bonds13

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 169020792) has the molecular formula C46H49F2N9O5 and a molecular weight of 845.95 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID169020792
Molecular FormulaC46H49F2N9O5
Molecular Weight845.95 g/mol
Exact Mass845.38
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCn1nc(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/C46H49F2N9O5/c1-55-41-27-34(5-7-36(41)43(54-55)37-8-10-42(58)50-46(37)60)62-18-2-13-56-14-16-57(17-15-56)33-4-6-35(40(26-33)49-32-11-19-61-20-12-32)45(59)51-44-38-24-28(3-9-39(38)52-53-44)21-29-22-30(47)25-31(48)23-29/h3-7,9,22-27,32,37,49H,2,8,10-21H2,1H3,(H,50,58,60)(H2,51,52,53,59)
InChIKeyJOSMNMCEGMHYOE-UHFFFAOYSA-N
XLogP6.27
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.95
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 46220512
CID 46243967
CID 46243967
CID 46244210
CID 46244210
CID 46244296
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CID 46244297
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CID 46244298
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CID 46244299
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CID 46244397
CID 46244397

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 169020792) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is Cn1nc(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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is JOSMNMCEGMHYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N9O5/c1-55-41-27-34(5-7-36(41)43(54-55)37-8-10-42(58)50-46(37)60)62-18-2-13-56-14-16-57(17-15-56)33-4-6-35(40(26-33)49-32-11-19-61-20-12-32)45(59)51-44-38-24-28(3-9-39(38)52-53-44)21-29-22-30(47)25-31(48)23-29/h3-7,9,22-27,32,37,49H,2,8,10-21H2,1H3,(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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 845.95 g/mol, XLogP of 6.27, 13 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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 169020792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).