cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C93H94F3N23O10 — CID 158044443

About cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 158044443) has the molecular formula C93H94F3N23O10 and a molecular weight of 1750.92 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 158044443
• Molecular Formula: C93H94F3N23O10
• Molecular Weight: 1750.92 g/mol
• Exact Mass: 1749.75
• IUPAC Name: cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.C[C@@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.C[C@@H]1CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F.C[C@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.C[C@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
• InChI: InChI=1S/C19H18FN5O2.2C19H19N5O2.2C18H19FN4O2/c1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21;2*1-10-2-3-18(25)24(10)13-4-11-6-17(22-9-15(11)16(21)7-13)23-19(26)14-5-12(14)8-20;2*1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h5-6,8-9,11-12H,2-4,22H2,1H3,(H,23,24,27);2*4,6-7,9-10,12,14H,2-3,5,21H2,1H3,(H,22,23,26);2*4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t9-,11+,12-;10-,12+,14-;10-,12-,14+;9?,12-,14+;9-,12+,14-/m11010/s1
• InChIKey: FISVJBWAQNUEQO-DDWHMERMSA-N
• XLogP: 12.69
• TPSA: 512.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.92
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 158044443) is cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.C[C@@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.C[C@@H]1CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F.C[C@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.C[C@H]1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.

What is the InChIKey of cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is FISVJBWAQNUEQO-DDWHMERMSA-N. The full InChI is InChI=1S/C19H18FN5O2.2C19H19N5O2.2C18H19FN4O2/c1-9-2-3-16(26)25(9)14-5-10-6-15(23-8-13(10)18(22)17(14)20)24-19(27)12-4-11(12)7-21;2*1-10-2-3-18(25)24(10)13-4-11-6-17(22-9-15(11)16(21)7-13)23-19(26)14-5-12(14)8-20;2*1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h5-6,8-9,11-12H,2-4,22H2,1H3,(H,23,24,27);2*4,6-7,9-10,12,14H,2-3,5,21H2,1H3,(H,22,23,26);2*4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t9-,11+,12-;10-,12+,14-;10-,12-,14+;9?,12-,14+;9-,12+,14-/m11010/s1.

What are the key properties of cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 1750.92 g/mol, XLogP of 12.69, 15 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 158044443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).