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

C45H47F2N9O5 — CID 169020847

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(OCCN3CCN(c4ccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c(NC5CCOCC5)c4)CC3)cc21
InChIInChI=1S/C45H47F2N9O5/c1-54-40-26-33(4-6-35(40)42(53-54)36-7-9-41(57)49-45(36)59)61-19-16-55-12-14-56(15-13-55)32-3-5-34(39(25-32)48-31-10-17-60-18-11-31)44(58)50-43-37-23-27(2-8-38(37)51-52-43)20-28-21-29(46)24-30(47)22-28/h2-6,8,21-26,31,36,48H,7,9-20H2,1H3,(H,49,57,59)(H2,50,51,52,58)
InChIKeyPCNFZXMQUUMHKX-UHFFFAOYSA-N
MW831.93 g/mol
LogP5.88
Rot. Bonds12

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 169020847) has the molecular formula C45H47F2N9O5 and a molecular weight of 831.93 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID169020847
Molecular FormulaC45H47F2N9O5
Molecular Weight831.93 g/mol
Exact Mass831.37
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(OCCN3CCN(c4ccc(C(=O)Nc5n[nH]c6ccc(Cc7cc(F)cc(F)c7)cc56)c(NC5CCOCC5)c4)CC3)cc21
InChIInChI=1S/C45H47F2N9O5/c1-54-40-26-33(4-6-35(40)42(53-54)36-7-9-41(57)49-45(36)59)61-19-16-55-12-14-56(15-13-55)32-3-5-34(39(25-32)48-31-10-17-60-18-11-31)44(58)50-43-37-23-27(2-8-38(37)51-52-43)20-28-21-29(46)24-30(47)22-28/h2-6,8,21-26,31,36,48H,7,9-20H2,1H3,(H,49,57,59)(H2,50,51,52,58)
InChIKeyPCNFZXMQUUMHKX-UHFFFAOYSA-N
XLogP5.88
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.93
LogP ≤ 55.88
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-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]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-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 169020847) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is Cn1nc(C2CCC(=O)NC2=O)c2ccc(OCCN3CCN(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-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is PCNFZXMQUUMHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F2N9O5/c1-54-40-26-33(4-6-35(40)42(53-54)36-7-9-41(57)49-45(36)59)61-19-16-55-12-14-56(15-13-55)32-3-5-34(39(25-32)48-31-10-17-60-18-11-31)44(58)50-43-37-23-27(2-8-38(37)51-52-43)20-28-21-29(46)24-30(47)22-28/h2-6,8,21-26,31,36,48H,7,9-20H2,1H3,(H,49,57,59)(H2,50,51,52,58).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 831.93 g/mol, XLogP of 5.88, 12 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-[2-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxyethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 169020847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).