2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C55H63F3N12O8S — CID 167018462

IUPAC2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCC(C(=O)N3CCC(N4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5C(F)(F)F)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C
InChIInChI=1S/C55H63F3N12O8S/c1-6-78-48-28-37(13-14-43(48)60-53-59-31-45-50(61-53)70(79(5,76)77)44-10-8-7-9-39(44)52(74)64(45)4)66-19-15-34(16-20-66)51(73)68-21-17-36(18-22-68)67-25-23-65(24-26-67)32-35-11-12-38(27-42(35)55(56,57)58)69-49(62-63-54(69)75)41-29-40(33(2)3)46(71)30-47(41)72/h7-14,27-31,33-34,36,71-72H,6,15-26,32H2,1-5H3,(H,63,75)(H,59,60,61)
InChIKeyAVDIXUYSLLVBRK-UHFFFAOYSA-N
MW1109.25 g/mol
LogP7.43
Rot. Bonds13

About 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 167018462) has the molecular formula C55H63F3N12O8S and a molecular weight of 1109.25 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID167018462
Molecular FormulaC55H63F3N12O8S
Molecular Weight1109.25 g/mol
Exact Mass1108.46
IUPAC Name2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCC(C(=O)N3CCC(N4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5C(F)(F)F)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C
InChIInChI=1S/C55H63F3N12O8S/c1-6-78-48-28-37(13-14-43(48)60-53-59-31-45-50(61-53)70(79(5,76)77)44-10-8-7-9-39(44)52(74)64(45)4)66-19-15-34(16-20-66)51(73)68-21-17-36(18-22-68)67-25-23-65(24-26-67)32-35-11-12-38(27-42(35)55(56,57)58)69-49(62-63-54(69)75)41-29-40(33(2)3)46(71)30-47(41)72/h7-14,27-31,33-34,36,71-72H,6,15-26,32H2,1-5H3,(H,63,75)(H,59,60,61)
InChIKeyAVDIXUYSLLVBRK-UHFFFAOYSA-N
XLogP7.43
TPSA225.90 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.25
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 167018462) is 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CCOc1cc(N2CCC(C(=O)N3CCC(N4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5C(F)(F)F)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C.
What is the InChIKey of 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is AVDIXUYSLLVBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63F3N12O8S/c1-6-78-48-28-37(13-14-43(48)60-53-59-31-45-50(61-53)70(79(5,76)77)44-10-8-7-9-39(44)52(74)64(45)4)66-19-15-34(16-20-66)51(73)68-21-17-36(18-22-68)67-25-23-65(24-26-67)32-35-11-12-38(27-42(35)55(56,57)58)69-49(62-63-54(69)75)41-29-40(33(2)3)46(71)30-47(41)72/h7-14,27-31,33-34,36,71-72H,6,15-26,32H2,1-5H3,(H,63,75)(H,59,60,61).
What are the key properties of 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 1109.25 g/mol, XLogP of 7.43, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-ethoxyanilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 167018462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).