4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C62H58FN17O — CID 177367907

About 4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 177367907) has the molecular formula C62H58FN17O and a molecular weight of 1076.26 g/mol. Its IUPAC name is 4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 177367907
• Molecular Formula: C62H58FN17O
• Molecular Weight: 1076.26 g/mol
• Exact Mass: 1075.50
• IUPAC Name: 4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: Cc1ccc(CNC2CCC2)nc1-c1cnn(-c2cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3c3nnc(-c4cc(F)ccc4-c4cc(C5CC5)nc(-n5cc(-c6nc(CNC7COC7)ccc6C)cn5)c4)n3C)n2)c1
• InChI: InChI=1S/C62H58FN17O/c1-35-8-14-45(28-65-44-6-5-7-44)70-58(35)42-27-69-80(31-42)57-22-40(48-16-10-37(25-64)18-51(48)60-74-67-34-77(60)3)20-55(73-57)50-24-53(50)62-76-75-61(78(62)4)52-23-43(63)13-17-49(52)39-19-54(38-11-12-38)72-56(21-39)79-30-41(26-68-79)59-36(2)9-15-46(71-59)29-66-47-32-81-33-47/h8-10,13-23,26-27,30-31,34,38,44,47,50,53,65-66H,5-7,11-12,24,28-29,32-33H2,1-4H3
• InChIKey: RNMVWIANNQLBLW-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 205.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.26
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 177367907) is 4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

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

The canonical SMILES for 4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cc1ccc(CNC2CCC2)nc1-c1cnn(-c2cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3c3nnc(-c4cc(F)ccc4-c4cc(C5CC5)nc(-n5cc(-c6nc(CNC7COC7)ccc6C)cn5)c4)n3C)n2)c1.

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

The InChIKey is RNMVWIANNQLBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58FN17O/c1-35-8-14-45(28-65-44-6-5-7-44)70-58(35)42-27-69-80(31-42)57-22-40(48-16-10-37(25-64)18-51(48)60-74-67-34-77(60)3)20-55(73-57)50-24-53(50)62-76-75-61(78(62)4)52-23-43(63)13-17-49(52)39-19-54(38-11-12-38)72-56(21-39)79-30-41(26-68-79)59-36(2)9-15-46(71-59)29-66-47-32-81-33-47/h8-10,13-23,26-27,30-31,34,38,44,47,50,53,65-66H,5-7,11-12,24,28-29,32-33H2,1-4H3.

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

4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 1076.26 g/mol, XLogP of 9.80, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[6-[(cyclobutylamino)methyl]-3-methyl-2-pyridinyl]pyrazol-1-yl]-6-[2-[5-[2-[2-cyclopropyl-6-[4-[3-methyl-6-[(oxetan-3-ylamino)methyl]-2-pyridinyl]pyrazol-1-yl]-4-pyridinyl]-5-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]cyclopropyl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 177367907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).