[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate

C51H42F5N15O5 — CID 171514889

About [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate

[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate (PubChem CID 171514889) has the molecular formula C51H42F5N15O5 and a molecular weight of 1039.99 g/mol. Its IUPAC name is [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate.

Molecular Properties

• Compound Name: [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate
• PubChem CID: 171514889
• Molecular Formula: C51H42F5N15O5
• Molecular Weight: 1039.99 g/mol
• Exact Mass: 1039.34
• IUPAC Name: [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate
• SMILES: Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCC(C)(C)OC(=O)CNc2cc(-c3c(-c4nncn4C)cnn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)n2)nc(N2Cc3c(cc(CO)c(F)c3F)C2=O)c1
• InChI: InChI=1S/C51H42F5N15O5/c1-50(2,23-59-39-13-27(32-11-26(17-57)9-10-30(32)46-65-60-24-67(46)3)15-40(64-39)71-21-36-33(49(71)75)12-29(22-72)43(52)44(36)53)76-42(73)19-58-38-14-28(45-34(18-62-69(45)5)47-66-61-25-68(47)4)16-41(63-38)70-20-35-31(48(70)74)7-6-8-37(35)51(54,55)56/h6-16,18,24-25,72H,19-23H2,1-5H3,(H,58,63)(H,59,64)
• InChIKey: UMFKTIMWFAWTPE-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 240.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.99
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate?

The IUPAC name of [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate (CID 171514889) is [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate.

What is the SMILES notation for [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate?

The canonical SMILES for [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate is Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCC(C)(C)OC(=O)CNc2cc(-c3c(-c4nncn4C)cnn3C)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)n2)nc(N2Cc3c(cc(CO)c(F)c3F)C2=O)c1.

What is the InChIKey of [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate?

The InChIKey is UMFKTIMWFAWTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42F5N15O5/c1-50(2,23-59-39-13-27(32-11-26(17-57)9-10-30(32)46-65-60-24-67(46)3)15-40(64-39)71-21-36-33(49(71)75)12-29(22-72)43(52)44(36)53)76-42(73)19-58-38-14-28(45-34(18-62-69(45)5)47-66-61-25-68(47)4)16-41(63-38)70-20-35-31(48(70)74)7-6-8-37(35)51(54,55)56/h6-16,18,24-25,72H,19-23H2,1-5H3,(H,58,63)(H,59,64).

What are the key properties of [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate?

[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate has a molecular weight of 1039.99 g/mol, XLogP of 6.96, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 171514889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).