5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C62H69F3N12O8S — CID 174225247

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 174225247) has the molecular formula C62H69F3N12O8S and a molecular weight of 1199.37 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 174225247
• Molecular Formula: C62H69F3N12O8S
• Molecular Weight: 1199.37 g/mol
• Exact Mass: 1198.50
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: CCOc1cc(N2CCC(C(=O)N3CCC(Cc4ccc(CN(C)Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C(C)C)c(O)cc6O)cc5)cc4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C62H69F3N12O8S/c1-7-85-54-31-45(20-21-49(54)68-61-66-34-51-56(69-61)77(86(6,83)84)50-11-9-8-10-46(50)60(82)73(51)5)74-28-24-43(25-29-74)59(81)75-26-22-40(23-27-75)30-39-12-14-41(15-13-39)35-72(4)36-42-16-18-44(19-17-42)76-55(48-32-47(38(2)3)52(78)33-53(48)79)70-71-57(76)58(80)67-37-62(63,64)65/h8-21,31-34,38,40,43,78-79H,7,22-30,35-37H2,1-6H3,(H,67,80)(H,66,68,69)
• InChIKey: BGPXTSFJZYSGHY-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 231.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.37
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 174225247) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CCOc1cc(N2CCC(C(=O)N3CCC(Cc4ccc(CN(C)Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C(C)C)c(O)cc6O)cc5)cc4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is BGPXTSFJZYSGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H69F3N12O8S/c1-7-85-54-31-45(20-21-49(54)68-61-66-34-51-56(69-61)77(86(6,83)84)50-11-9-8-10-46(50)60(82)73(51)5)74-28-24-43(25-29-74)59(81)75-26-22-40(23-27-75)30-39-12-14-41(15-13-39)35-72(4)36-42-16-18-44(19-17-42)76-55(48-32-47(38(2)3)52(78)33-53(48)79)70-71-57(76)58(80)67-37-62(63,64)65/h8-21,31-34,38,40,43,78-79H,7,22-30,35-37H2,1-6H3,(H,67,80)(H,66,68,69).

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1199.37 g/mol, XLogP of 9.71, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[[4-[[1-[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 174225247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).