[6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol

C57H50F3N15O — CID 177368094

About [6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol

[6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol (PubChem CID 177368094) has the molecular formula C57H50F3N15O and a molecular weight of 1018.12 g/mol. Its IUPAC name is [6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol
• PubChem CID: 177368094
• Molecular Formula: C57H50F3N15O
• Molecular Weight: 1018.12 g/mol
• Exact Mass: 1017.43
• IUPAC Name: [6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol
• SMILES: Cc1ccc(CO)nc1-c1cnn(-c2cc(-c3ccc(F)cc3-c3nnc(C4CC4c4cc(-c5ccc(F)cc5-c5nncn5C)cc(-n5cc(-c6nc(CNC7CCC7)ccc6F)cn5)n4)n3C)cc(C3CC3)n2)c1
• InChI: InChI=1S/C57H50F3N15O/c1-31-7-12-41(29-76)66-53(31)35-24-63-74(27-35)51-19-33(17-49(67-51)32-8-9-32)43-15-11-38(59)22-46(43)56-70-71-57(73(56)3)47-23-44(47)50-18-34(42-14-10-37(58)21-45(42)55-69-62-30-72(55)2)20-52(68-50)75-28-36(25-64-75)54-48(60)16-13-40(65-54)26-61-39-5-4-6-39/h7,10-22,24-25,27-28,30,32,39,44,47,61,76H,4-6,8-9,23,26,29H2,1-3H3
• InChIKey: IDOYGUWZAZQNDC-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 180.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.12
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of [6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol (CID 177368094) is [6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol.

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

The canonical SMILES for [6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol is Cc1ccc(CO)nc1-c1cnn(-c2cc(-c3ccc(F)cc3-c3nnc(C4CC4c4cc(-c5ccc(F)cc5-c5nncn5C)cc(-n5cc(-c6nc(CNC7CCC7)ccc6F)cn5)n4)n3C)cc(C3CC3)n2)c1.

What is the InChIKey of [6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol?

The InChIKey is IDOYGUWZAZQNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50F3N15O/c1-31-7-12-41(29-76)66-53(31)35-24-63-74(27-35)51-19-33(17-49(67-51)32-8-9-32)43-15-11-38(59)22-46(43)56-70-71-57(73(56)3)47-23-44(47)50-18-34(42-14-10-37(58)21-45(42)55-69-62-30-72(55)2)20-52(68-50)75-28-36(25-64-75)54-48(60)16-13-40(65-54)26-61-39-5-4-6-39/h7,10-22,24-25,27-28,30,32,39,44,47,61,76H,4-6,8-9,23,26,29H2,1-3H3.

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

[6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol has a molecular weight of 1018.12 g/mol, XLogP of 9.91, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-[4-[2-[5-[2-[6-[4-[6-[(cyclobutylamino)methyl]-3-fluoro-2-pyridinyl]pyrazol-1-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]pyrazol-4-yl]-5-methyl-2-pyridinyl]methanol is sourced from PubChem (CID 177368094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).