N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide

C60H55F3N12O7 — CID 163393026

IUPACN-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC(=O)N3CCN(c4ccc(C#Cc5ccc(C(=O)NCCCn6cc(-c7ccc8c(c7)CCN8C(=O)Cc7cccc(OC(F)(F)F)c7)c7c(N)ncnc76)cc5)cn4)CC3)cc21
InChIInChI=1S/C60H55F3N12O7/c1-70-49-31-38(10-16-47(49)75(59(70)81)48-18-20-51(76)69-58(48)80)12-21-52(77)72-28-26-71(27-29-72)50-19-11-39(34-66-50)7-6-37-8-13-41(14-9-37)57(79)65-23-3-24-73-35-45(54-55(64)67-36-68-56(54)73)42-15-17-46-43(33-42)22-25-74(46)53(78)32-40-4-2-5-44(30-40)82-60(61,62)63/h2,4-5,8-11,13-17,19,30-31,33-36,48H,3,12,18,20-29,32H2,1H3,(H,65,79)(H2,64,67,68)(H,69,76,80)
InChIKeyAGHSUIKQGKTVGC-UHFFFAOYSA-N
MW1113.17 g/mol
LogP6.24
Rot. Bonds14

About N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide

N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide (PubChem CID 163393026) has the molecular formula C60H55F3N12O7 and a molecular weight of 1113.17 g/mol. Its IUPAC name is N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide
PubChem CID163393026
Molecular FormulaC60H55F3N12O7
Molecular Weight1113.17 g/mol
Exact Mass1112.43
IUPAC NameN-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC(=O)N3CCN(c4ccc(C#Cc5ccc(C(=O)NCCCn6cc(-c7ccc8c(c7)CCN8C(=O)Cc7cccc(OC(F)(F)F)c7)c7c(N)ncnc76)cc5)cn4)CC3)cc21
InChIInChI=1S/C60H55F3N12O7/c1-70-49-31-38(10-16-47(49)75(59(70)81)48-18-20-51(76)69-58(48)80)12-21-52(77)72-28-26-71(27-29-72)50-19-11-39(34-66-50)7-6-37-8-13-41(14-9-37)57(79)65-23-3-24-73-35-45(54-55(64)67-36-68-56(54)73)42-15-17-46-43(33-42)22-25-74(46)53(78)32-40-4-2-5-44(30-40)82-60(61,62)63/h2,4-5,8-11,13-17,19,30-31,33-36,48H,3,12,18,20-29,32H2,1H3,(H,65,79)(H2,64,67,68)(H,69,76,80)
InChIKeyAGHSUIKQGKTVGC-UHFFFAOYSA-N
XLogP6.24
TPSA224.91 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.17
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide?
The IUPAC name of N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide (CID 163393026) is N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide.
What is the SMILES notation for N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide?
The canonical SMILES for N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC(=O)N3CCN(c4ccc(C#Cc5ccc(C(=O)NCCCn6cc(-c7ccc8c(c7)CCN8C(=O)Cc7cccc(OC(F)(F)F)c7)c7c(N)ncnc76)cc5)cn4)CC3)cc21.
What is the InChIKey of N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide?
The InChIKey is AGHSUIKQGKTVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55F3N12O7/c1-70-49-31-38(10-16-47(49)75(59(70)81)48-18-20-51(76)69-58(48)80)12-21-52(77)72-28-26-71(27-29-72)50-19-11-39(34-66-50)7-6-37-8-13-41(14-9-37)57(79)65-23-3-24-73-35-45(54-55(64)67-36-68-56(54)73)42-15-17-46-43(33-42)22-25-74(46)53(78)32-40-4-2-5-44(30-40)82-60(61,62)63/h2,4-5,8-11,13-17,19,30-31,33-36,48H,3,12,18,20-29,32H2,1H3,(H,65,79)(H2,64,67,68)(H,69,76,80).
What are the key properties of N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide?
N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide has a molecular weight of 1113.17 g/mol, XLogP of 6.24, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 163393026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).