3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one

C131H119Cl2F3IN27O6 — CID 157497577

About 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one

3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one (PubChem CID 157497577) has the molecular formula C131H119Cl2F3IN27O6 and a molecular weight of 2422.38 g/mol. Its IUPAC name is 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
• PubChem CID: 157497577
• Molecular Formula: C131H119Cl2F3IN27O6
• Molecular Weight: 2422.38 g/mol
• Exact Mass: 2419.82
• IUPAC Name: 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
• SMILES: C[C@H](Cc1nc(Cl)ccc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.Cc1ncc(C#N)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2C2CC2)n1.Cc1ncc(C(N)=O)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(Cl)c(N[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncnc(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)c1C(F)(F)F
• InChI: InChI=1S/C28H24F3N5O.C28H26N6O2.C26H23ClN6O.C25H24N6O.C24H22ClIN4O/c1-17(12-23-26(28(29,30)31)18(2)32-16-33-23)24-13-19-8-7-11-22(20-14-34-35(3)15-20)25(19)27(37)36(24)21-9-5-4-6-10-21;1-17(12-24-23(27(29)35)15-30-18(2)32-24)25-13-19-8-7-11-22(20-14-31-33(3)16-20)26(19)28(36)34(25)21-9-5-4-6-10-21;1-16(30-25-22(27)14-28-17(2)31-25)23-12-18-8-7-11-21(19-13-29-32(3)15-19)24(18)26(34)33(23)20-9-5-4-6-10-20;1-15(9-22-18(11-26)12-27-16(2)29-22)23-10-17-5-4-6-21(19-13-28-30(3)14-19)24(17)25(32)31(23)20-7-8-20;1-14(10-20-19(26)8-9-22(25)28-20)21-11-15-4-3-5-18(16-12-27-29(2)13-16)23(15)24(31)30(21)17-6-7-17/h4-11,13-17H,12H2,1-3H3;4-11,13-17H,12H2,1-3H3,(H2,29,35);4-16H,1-3H3,(H,28,30,31);4-6,10,12-15,20H,7-9H2,1-3H3;3-5,8-9,11-14,17H,6-7,10H2,1-2H3/t2*17-;16-;15-;14-/m11011/s1
• InChIKey: BYABNRUOPKVTLU-GHEQMKICSA-N
• XLogP: 24.89
• TPSA: 394.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2422.38
LogP ≤ 5	24.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one (CID 157497577) is 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one is C[C@H](Cc1nc(Cl)ccc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.Cc1ncc(C#N)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2C2CC2)n1.Cc1ncc(C(N)=O)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(Cl)c(N[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncnc(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)c1C(F)(F)F.

What is the InChIKey of 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?

The InChIKey is BYABNRUOPKVTLU-GHEQMKICSA-N. The full InChI is InChI=1S/C28H24F3N5O.C28H26N6O2.C26H23ClN6O.C25H24N6O.C24H22ClIN4O/c1-17(12-23-26(28(29,30)31)18(2)32-16-33-23)24-13-19-8-7-11-22(20-14-34-35(3)15-20)25(19)27(37)36(24)21-9-5-4-6-10-21;1-17(12-24-23(27(29)35)15-30-18(2)32-24)25-13-19-8-7-11-22(20-14-31-33(3)16-20)26(19)28(36)34(25)21-9-5-4-6-10-21;1-16(30-25-22(27)14-28-17(2)31-25)23-12-18-8-7-11-21(19-13-29-32(3)15-19)24(18)26(34)33(23)20-9-5-4-6-10-20;1-15(9-22-18(11-26)12-27-16(2)29-22)23-10-17-5-4-6-21(19-13-28-30(3)14-19)24(17)25(32)31(23)20-7-8-20;1-14(10-20-19(26)8-9-22(25)28-20)21-11-15-4-3-5-18(16-12-27-29(2)13-16)23(15)24(31)30(21)17-6-7-17/h4-11,13-17H,12H2,1-3H3;4-11,13-17H,12H2,1-3H3,(H2,29,35);4-16H,1-3H3,(H,28,30,31);4-6,10,12-15,20H,7-9H2,1-3H3;3-5,8-9,11-14,17H,6-7,10H2,1-2H3/t2*17-;16-;15-;14-/m11011/s1.

What are the key properties of 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?

3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one has a molecular weight of 2422.38 g/mol, XLogP of 24.89, 26 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 157497577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).