4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile

C59H54F3N13O3 — CID 166557192

About 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile

4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 166557192) has the molecular formula C59H54F3N13O3 and a molecular weight of 1050.16 g/mol. Its IUPAC name is 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 166557192
• Molecular Formula: C59H54F3N13O3
• Molecular Weight: 1050.16 g/mol
• Exact Mass: 1049.44
• IUPAC Name: 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile
• SMILES: COCCNCc1cc(F)c2oc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4C4CC4c4cc(-c5ccc(C#N)cc5C5=NNCN5C)cc(-c5nc6cc(CNCC7CCC7)cc(F)c6o5)n4)n3)nc2c1
• InChI: InChI=1S/C59H54F3N13O3/c1-74-29-66-72-56(74)44-13-32(25-63)7-9-38(44)35-18-48(68-52(20-35)58-71-51-17-34(15-47(62)55(51)78-58)28-65-26-31-5-4-6-31)42-23-40(42)41-24-43(41)49-19-36(39-10-8-37(60)22-45(39)57-73-67-30-75(57)2)21-53(69-49)59-70-50-16-33(27-64-11-12-76-3)14-46(61)54(50)77-59/h7-10,13-22,30-31,40-43,64-66H,4-6,11-12,23-24,26-29H2,1-3H3
• InChIKey: SQAPSIRDUKICGY-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 193.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.16
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile (CID 166557192) is 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile is COCCNCc1cc(F)c2oc(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4C4CC4c4cc(-c5ccc(C#N)cc5C5=NNCN5C)cc(-c5nc6cc(CNCC7CCC7)cc(F)c6o5)n4)n3)nc2c1.

What is the InChIKey of 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is SQAPSIRDUKICGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54F3N13O3/c1-74-29-66-72-56(74)44-13-32(25-63)7-9-38(44)35-18-48(68-52(20-35)58-71-51-17-34(15-47(62)55(51)78-58)28-65-26-31-5-4-6-31)42-23-40(42)41-24-43(41)49-19-36(39-10-8-37(60)22-45(39)57-73-67-30-75(57)2)21-53(69-49)59-70-50-16-33(27-64-11-12-76-3)14-46(61)54(50)77-59/h7-10,13-22,30-31,40-43,64-66H,4-6,11-12,23-24,26-29H2,1-3H3.

What are the key properties of 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile?

4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 1050.16 g/mol, XLogP of 10.20, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[(cyclobutylmethylamino)methyl]-7-fluoro-1,3-benzoxazol-2-yl]-6-[2-[2-[6-[7-fluoro-5-[(2-methoxyethylamino)methyl]-1,3-benzoxazol-2-yl]-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]cyclopropyl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 166557192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).