(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine

C144H134F6N32O4 — CID 160781873

About (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine

(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine (PubChem CID 160781873) has the molecular formula C144H134F6N32O4 and a molecular weight of 2490.86 g/mol. Its IUPAC name is (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
• PubChem CID: 160781873
• Molecular Formula: C144H134F6N32O4
• Molecular Weight: 2490.86 g/mol
• Exact Mass: 2489.12
• IUPAC Name: (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
• SMILES: Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.[C-]#[N+][C@@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.[C-]#[N+][C@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1
• InChI: InChI=1S/4C25H24FN5O.2C22H19FN6/c4*1-13-6-4-5-7-17(13)18-8-15-9-20(28-11-19(15)24(27)23(18)26)30-25(32)22-14(2)21(22)16-10-29-31(3)12-16;2*1-13-6-4-5-7-17(13)18-8-15-9-20(26-11-19(15)22(24)21(18)23)28-16-10-27-29(12-16)14(2)25-3/h4*4-12,14,21-22H,27H2,1-3H3,(H,28,30,32);2*4-12,14H,24H2,1-2H3,(H,26,28)/t2*14-,21+,22-;2*14-,21-,22+;2*14-/m101010/s1
• InChIKey: SARMJUXOOXRJGO-BTRGUUBUSA-N
• XLogP: 29.23
• TPSA: 489.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2490.86
LogP ≤ 5	29.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?

The IUPAC name of (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine (CID 160781873) is (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine.

What is the SMILES notation for (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?

The canonical SMILES for (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine is Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@@H]3[C@H](C)[C@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.Cc1ccccc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3cnn(C)c3)ncc2c(N)c1F.[C-]#[N+][C@@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.[C-]#[N+][C@H](C)n1cc(Nc2cc3cc(-c4ccccc4C)c(F)c(N)c3cn2)cn1.

What is the InChIKey of (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?

The InChIKey is SARMJUXOOXRJGO-BTRGUUBUSA-N. The full InChI is InChI=1S/4C25H24FN5O.2C22H19FN6/c4*1-13-6-4-5-7-17(13)18-8-15-9-20(28-11-19(15)24(27)23(18)26)30-25(32)22-14(2)21(22)16-10-29-31(3)12-16;2*1-13-6-4-5-7-17(13)18-8-15-9-20(26-11-19(15)22(24)21(18)23)28-16-10-27-29(12-16)14(2)25-3/h4*4-12,14,21-22H,27H2,1-3H3,(H,28,30,32);2*4-12,14H,24H2,1-2H3,(H,26,28)/t2*14-,21+,22-;2*14-,21-,22+;2*14-/m101010/s1.

What are the key properties of (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine?

(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine has a molecular weight of 2490.86 g/mol, XLogP of 29.23, 24 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine is sourced from PubChem (CID 160781873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).