3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one

C136H122F5IN28O5 — CID 158823151

About 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one

3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one (PubChem CID 158823151) has the molecular formula C136H122F5IN28O5 and a molecular weight of 2450.56 g/mol. Its IUPAC name is 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
• PubChem CID: 158823151
• Molecular Formula: C136H122F5IN28O5
• Molecular Weight: 2450.56 g/mol
• Exact Mass: 2448.91
• IUPAC Name: 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
• SMILES: C[C@H](Cc1nc(N)ncc1C(C)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.Cc1ncc(C#N)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C(F)(F)F)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(I)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1c(N)ccnc1C[C@@H](C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H24F3N5O.2C28H24N6O.C27H24IN5O.C25H26F2N6O/c1-17(12-24-23(28(29,30)31)15-32-18(2)34-24)25-13-19-8-7-11-22(20-14-33-35(3)16-20)26(19)27(37)36(25)21-9-5-4-6-10-21;1-18(12-25-21(14-29)15-30-19(2)32-25)26-13-20-8-7-11-24(22-16-31-33(3)17-22)27(20)28(35)34(26)23-9-5-4-6-10-23;1-18(14-24-27(30-2)23(29)12-13-31-24)25-15-19-8-7-11-22(20-16-32-33(3)17-20)26(19)28(35)34(25)21-9-5-4-6-10-21;1-17(12-24-23(28)15-29-18(2)31-24)25-13-19-8-7-11-22(20-14-30-32(3)16-20)26(19)27(34)33(25)21-9-5-4-6-10-21;1-14(9-20-19(25(2,26)27)12-29-24(28)31-20)21-10-15-5-4-6-18(16-11-30-32(3)13-16)22(15)23(34)33(21)17-7-8-17/h4-11,13-17H,12H2,1-3H3;4-11,13,15-18H,12H2,1-3H3;4-13,15-18H,14H2,1,3H3,(H2,29,31);4-11,13-17H,12H2,1-3H3;4-6,10-14,17H,7-9H2,1-3H3,(H2,28,29,31)/t17-;2*18-;17-;14-/m11111/s1
• InChIKey: IWCWEZJHMVAQPP-TYYGKJMASA-N
• XLogP: 25.83
• TPSA: 395.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2450.56
LogP ≤ 5	25.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one (CID 158823151) is 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one is C[C@H](Cc1nc(N)ncc1C(C)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.Cc1ncc(C#N)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C(F)(F)F)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(I)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1c(N)ccnc1C[C@@H](C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?

The InChIKey is IWCWEZJHMVAQPP-TYYGKJMASA-N. The full InChI is InChI=1S/C28H24F3N5O.2C28H24N6O.C27H24IN5O.C25H26F2N6O/c1-17(12-24-23(28(29,30)31)15-32-18(2)34-24)25-13-19-8-7-11-22(20-14-33-35(3)16-20)26(19)27(37)36(25)21-9-5-4-6-10-21;1-18(12-25-21(14-29)15-30-19(2)32-25)26-13-20-8-7-11-24(22-16-31-33(3)17-22)27(20)28(35)34(26)23-9-5-4-6-10-23;1-18(14-24-27(30-2)23(29)12-13-31-24)25-15-19-8-7-11-22(20-16-32-33(3)17-20)26(19)28(35)34(25)21-9-5-4-6-10-21;1-17(12-24-23(28)15-29-18(2)31-24)25-13-19-8-7-11-22(20-14-30-32(3)16-20)26(19)27(34)33(25)21-9-5-4-6-10-21;1-14(9-20-19(25(2,26)27)12-29-24(28)31-20)21-10-15-5-4-6-18(16-11-30-32(3)13-16)22(15)23(34)33(21)17-7-8-17/h4-11,13-17H,12H2,1-3H3;4-11,13,15-18H,12H2,1-3H3;4-13,15-18H,14H2,1,3H3,(H2,29,31);4-11,13-17H,12H2,1-3H3;4-6,10-14,17H,7-9H2,1-3H3,(H2,28,29,31)/t17-;2*18-;17-;14-/m11111/s1.

What are the key properties of 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?

3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one has a molecular weight of 2450.56 g/mol, XLogP of 25.83, 26 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-(4-amino-3-isocyano-2-pyridinyl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(5-iodo-2-methylpyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 158823151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).