N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide

C58H54F2N10O7 — CID 146178718

About N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide

N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide (PubChem CID 146178718) has the molecular formula C58H54F2N10O7 and a molecular weight of 1041.13 g/mol. Its IUPAC name is N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide
• PubChem CID: 146178718
• Molecular Formula: C58H54F2N10O7
• Molecular Weight: 1041.13 g/mol
• Exact Mass: 1040.41
• IUPAC Name: N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide
• SMILES: CC(C)c1cc(-c2nnc(O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)n4cc(-c5cc6c(ccn6C)cc5Oc5ccc(NC(=O)C6=CCC(C)N(c7ccc(F)cc7)C6=O)cc5F)cn4)CC3)c2)c(O)cc1O
• InChI: InChI=1S/C58H54F2N10O7/c1-33(2)44-28-46(51(72)30-50(44)71)54-63-64-57(75)70(54)42-11-13-48-36(25-42)19-24-66(48)21-15-35-16-22-67(23-17-35)58(76)68-32-38(31-61-68)45-29-49-37(18-20-65(49)4)26-53(45)77-52-14-8-40(27-47(52)60)62-55(73)43-12-5-34(3)69(56(43)74)41-9-6-39(59)7-10-41/h6-14,18-20,24-35,71-72H,5,15-17,21-23H2,1-4H3,(H,62,73)(H,64,75)
• InChIKey: OYWKXBXSLXICHW-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.13
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide?

The IUPAC name of N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide (CID 146178718) is N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide?

The canonical SMILES for N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide is CC(C)c1cc(-c2nnc(O)n2-c2ccc3c(ccn3CCC3CCN(C(=O)n4cc(-c5cc6c(ccn6C)cc5Oc5ccc(NC(=O)C6=CCC(C)N(c7ccc(F)cc7)C6=O)cc5F)cn4)CC3)c2)c(O)cc1O.

What is the InChIKey of N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide?

The InChIKey is OYWKXBXSLXICHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F2N10O7/c1-33(2)44-28-46(51(72)30-50(44)71)54-63-64-57(75)70(54)42-11-13-48-36(25-42)19-24-66(48)21-15-35-16-22-67(23-17-35)58(76)68-32-38(31-61-68)45-29-49-37(18-20-65(49)4)26-53(45)77-52-14-8-40(27-47(52)60)62-55(73)43-12-5-34(3)69(56(43)74)41-9-6-39(59)7-10-41/h6-14,18-20,24-35,71-72H,5,15-17,21-23H2,1-4H3,(H,62,73)(H,64,75).

What are the key properties of N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide?

N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide has a molecular weight of 1041.13 g/mol, XLogP of 11.02, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-hydroxy-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]pyrazol-4-yl]-1-methylindol-5-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-methyl-6-oxo-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 146178718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).