methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate

C58H45F8N15O3 — CID 177367999

About methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 177367999) has the molecular formula C58H45F8N15O3 and a molecular weight of 1152.08 g/mol. Its IUPAC name is methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
• PubChem CID: 177367999
• Molecular Formula: C58H45F8N15O3
• Molecular Weight: 1152.08 g/mol
• Exact Mass: 1151.37
• IUPAC Name: methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4Cn4cnnc4-c4cc(F)ccc4-c4cc(C5CC5)nc(-n5cc(-c6nc(CNC7COC7)ccc6C(F)(F)F)cn5)c4)n3)c2)c(C(F)(F)F)cn1
• InChI: InChI=1S/C58H45F8N15O3/c1-78-28-69-76-54(78)44-16-36(59)5-8-40(44)32-13-49(75-52(15-32)80-24-34(19-71-80)42-18-50(56(82)83-2)68-22-47(42)58(64,65)66)43-11-33(43)23-79-29-70-77-55(79)45-17-37(60)6-9-41(45)31-12-48(30-3-4-30)74-51(14-31)81-25-35(20-72-81)53-46(57(61,62)63)10-7-38(73-53)21-67-39-26-84-27-39/h5-10,12-20,22,24-25,28-30,33,39,43,67H,3-4,11,21,23,26-27H2,1-2H3
• InChIKey: GLHUPZJRTYAPLU-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 196.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.08
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?

The IUPAC name of methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate (CID 177367999) is methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate.

What is the SMILES notation for methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?

The canonical SMILES for methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1cc(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4Cn4cnnc4-c4cc(F)ccc4-c4cc(C5CC5)nc(-n5cc(-c6nc(CNC7COC7)ccc6C(F)(F)F)cn5)c4)n3)c2)c(C(F)(F)F)cn1.

What is the InChIKey of methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?

The InChIKey is GLHUPZJRTYAPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45F8N15O3/c1-78-28-69-76-54(78)44-16-36(59)5-8-40(44)32-13-49(75-52(15-32)80-24-34(19-71-80)42-18-50(56(82)83-2)68-22-47(42)58(64,65)66)43-11-33(43)23-79-29-70-77-55(79)45-17-37(60)6-9-41(45)31-12-48(30-3-4-30)74-51(14-31)81-25-35(20-72-81)53-46(57(61,62)63)10-7-38(73-53)21-67-39-26-84-27-39/h5-10,12-20,22,24-25,28-30,33,39,43,67H,3-4,11,21,23,26-27H2,1-2H3.

What are the key properties of methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate?

methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 1152.08 g/mol, XLogP of 10.63, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[6-[2-[[3-[2-[2-cyclopropyl-6-[4-[6-[(oxetan-3-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 177367999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).