4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide

C52H59F3N12O7S — CID 170547913

About 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide

4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 170547913) has the molecular formula C52H59F3N12O7S and a molecular weight of 1053.18 g/mol. Its IUPAC name is 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 170547913
• Molecular Formula: C52H59F3N12O7S
• Molecular Weight: 1053.18 g/mol
• Exact Mass: 1052.43
• IUPAC Name: 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
• SMILES: CCOc1cc(N2CCC(CN3CCN(Cc4ccc(-n5c(C(=O)NC(C)C(F)(F)F)nnc5-c5cc(CC)c(O)cc5O)cc4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C52H59F3N12O7S/c1-6-35-26-39(44(69)28-43(35)68)46-60-61-48(49(70)57-32(3)52(53,54)55)66(46)36-14-12-33(13-15-36)30-63-22-24-64(25-23-63)31-34-18-20-65(21-19-34)37-16-17-40(45(27-37)74-7-2)58-51-56-29-42-47(59-51)67(75(5,72)73)41-11-9-8-10-38(41)50(71)62(42)4/h8-17,26-29,32,34,68-69H,6-7,18-25,30-31H2,1-5H3,(H,57,70)(H,56,58,59)
• InChIKey: LHDWCIJLUWCNTJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 214.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.18
LogP ≤ 5	7.24
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 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide (CID 170547913) is 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide is CCOc1cc(N2CCC(CN3CCN(Cc4ccc(-n5c(C(=O)NC(C)C(F)(F)F)nnc5-c5cc(CC)c(O)cc5O)cc4)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C.

What is the InChIKey of 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide?

The InChIKey is LHDWCIJLUWCNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59F3N12O7S/c1-6-35-26-39(44(69)28-43(35)68)46-60-61-48(49(70)57-32(3)52(53,54)55)66(46)36-14-12-33(13-15-36)30-63-22-24-64(25-23-63)31-34-18-20-65(21-19-34)37-16-17-40(45(27-37)74-7-2)58-51-56-29-42-47(59-51)67(75(5,72)73)41-11-9-8-10-38(41)50(71)62(42)4/h8-17,26-29,32,34,68-69H,6-7,18-25,30-31H2,1-5H3,(H,57,70)(H,56,58,59).

What are the key properties of 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide?

4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1053.18 g/mol, XLogP of 7.24, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[1-[3-ethoxy-4-[(5-methyl-11-methylsulfonyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 170547913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).