N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C47H49F3N10O5 — CID 171767555

IUPACN-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(c4cnc(-c5ccn6cc(C78CCC(CNC(=O)c9cc(F)c(O)c(F)c9F)(CC7)CC8)nc6c5)cn4)CC3)cc21
InChIInChI=1S/C47H49F3N10O5/c1-56-35-21-28(4-5-33(35)60(45(56)65)34-6-7-39(61)55-44(34)64)3-2-15-57-17-19-58(20-18-57)38-25-51-32(24-52-38)29-8-16-59-26-36(54-37(59)22-29)47-12-9-46(10-13-47,11-14-47)27-53-43(63)30-23-31(48)42(62)41(50)40(30)49/h4-5,8,16,21-26,34,62H,2-3,6-7,9-15,17-20,27H2,1H3,(H,53,63)(H,55,61,64)
InChIKeyQCTRHKGBNQTNBH-UHFFFAOYSA-N
MW890.97 g/mol
LogP5.32
Rot. Bonds11

About N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767555) has the molecular formula C47H49F3N10O5 and a molecular weight of 890.97 g/mol. Its IUPAC name is N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
PubChem CID171767555
Molecular FormulaC47H49F3N10O5
Molecular Weight890.97 g/mol
Exact Mass890.38
IUPAC NameN-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(c4cnc(-c5ccn6cc(C78CCC(CNC(=O)c9cc(F)c(O)c(F)c9F)(CC7)CC8)nc6c5)cn4)CC3)cc21
InChIInChI=1S/C47H49F3N10O5/c1-56-35-21-28(4-5-33(35)60(45(56)65)34-6-7-39(61)55-44(34)64)3-2-15-57-17-19-58(20-18-57)38-25-51-32(24-52-38)29-8-16-59-26-36(54-37(59)22-29)47-12-9-46(10-13-47,11-14-47)27-53-43(63)30-23-31(48)42(62)41(50)40(30)49/h4-5,8,16,21-26,34,62H,2-3,6-7,9-15,17-20,27H2,1H3,(H,53,63)(H,55,61,64)
InChIKeyQCTRHKGBNQTNBH-UHFFFAOYSA-N
XLogP5.32
TPSA171.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.97
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The IUPAC name of N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767555) is N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The canonical SMILES for N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(c4cnc(-c5ccn6cc(C78CCC(CNC(=O)c9cc(F)c(O)c(F)c9F)(CC7)CC8)nc6c5)cn4)CC3)cc21.
What is the InChIKey of N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
The InChIKey is QCTRHKGBNQTNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49F3N10O5/c1-56-35-21-28(4-5-33(35)60(45(56)65)34-6-7-39(61)55-44(34)64)3-2-15-57-17-19-58(20-18-57)38-25-51-32(24-52-38)29-8-16-59-26-36(54-37(59)22-29)47-12-9-46(10-13-47,11-14-47)27-53-43(63)30-23-31(48)42(62)41(50)40(30)49/h4-5,8,16,21-26,34,62H,2-3,6-7,9-15,17-20,27H2,1H3,(H,53,63)(H,55,61,64).
What are the key properties of N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?
N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 890.97 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[7-[5-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]piperazin-1-yl]pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).