N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide

C45H54ClF3N12O5S — CID 176679971

About N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide

N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 176679971) has the molecular formula C45H54ClF3N12O5S and a molecular weight of 967.52 g/mol. Its IUPAC name is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide
• PubChem CID: 176679971
• Molecular Formula: C45H54ClF3N12O5S
• Molecular Weight: 967.52 g/mol
• Exact Mass: 966.37
• IUPAC Name: N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide
• SMILES: [H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(C(=O)CCC(=O)Nc3cccc(Sc4ncc(N5CCC(C)(N)CC5)nc4N)c3Cl)CC2)cc1
• InChI: InChI=1S/C45H54ClF3N12O5S/c1-26(2)29-21-30(33(63)22-32(29)62)40(51)61(41(52)42(66)55-25-45(47,48)49)28-9-7-27(8-10-28)24-58-17-19-60(20-18-58)37(65)12-11-36(64)56-31-5-4-6-34(38(31)46)67-43-39(50)57-35(23-54-43)59-15-13-44(3,53)14-16-59/h4-10,21-23,26,51-52,62-63H,11-20,24-25,53H2,1-3H3,(H2,50,57)(H,55,66)(H,56,64)/b51-40+,52-41+
• InChIKey: ZHURJAXKPLNBED-OBFAINCUSA-N
• XLogP: 6.27
• TPSA: 254.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	967.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide?

The IUPAC name of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide (CID 176679971) is N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide.

What is the SMILES notation for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide?

The canonical SMILES for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCN(C(=O)CCC(=O)Nc3cccc(Sc4ncc(N5CCC(C)(N)CC5)nc4N)c3Cl)CC2)cc1.

What is the InChIKey of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide?

The InChIKey is ZHURJAXKPLNBED-OBFAINCUSA-N. The full InChI is InChI=1S/C45H54ClF3N12O5S/c1-26(2)29-21-30(33(63)22-32(29)62)40(51)61(41(52)42(66)55-25-45(47,48)49)28-9-7-27(8-10-28)24-58-17-19-60(20-18-58)37(65)12-11-36(64)56-31-5-4-6-34(38(31)46)67-43-39(50)57-35(23-54-43)59-15-13-44(3,53)14-16-59/h4-10,21-23,26,51-52,62-63H,11-20,24-25,53H2,1-3H3,(H2,50,57)(H,55,66)(H,56,64)/b51-40+,52-41+.

What are the key properties of N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide?

N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 967.52 g/mol, XLogP of 6.27, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 176679971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).