4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen

C30H28F3N7O2 — CID 165410899

About 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen

4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen (PubChem CID 165410899) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen
• PubChem CID: 165410899
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen
• SMILES: COC(F)(F)CNCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2.[H][H]
• InChI: InChI=1S/C30H26F3N7O2.H2/c1-39-16-36-38-28(39)22-7-17(12-34)3-6-21(22)20-10-26(19-4-5-19)37-27(11-20)40-14-24-23(29(40)41)8-18(9-25(24)31)13-35-15-30(32,33)42-2;/h3,6-11,16,19,35H,4-5,13-15H2,1-2H3;1H
• InChIKey: AXIZYRFHSIMSPD-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen?

The IUPAC name of 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen (CID 165410899) is 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen.

What is the SMILES notation for 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen?

The canonical SMILES for 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen is COC(F)(F)CNCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2.[H][H].

What is the InChIKey of 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen?

The InChIKey is AXIZYRFHSIMSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O2.H2/c1-39-16-36-38-28(39)22-7-17(12-34)3-6-21(22)20-10-26(19-4-5-19)37-27(11-20)40-14-24-23(29(40)41)8-18(9-25(24)31)13-35-15-30(32,33)42-2;/h3,6-11,16,19,35H,4-5,13-15H2,1-2H3;1H.

What are the key properties of 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen?

4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen has a molecular weight of 575.60 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[5-[[(2,2-difluoro-2-methoxyethyl)amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;molecular hydrogen is sourced from PubChem (CID 165410899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).