(2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C101H90F4N20O8 — CID 159012969

About (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

(2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 159012969) has the molecular formula C101H90F4N20O8 and a molecular weight of 1787.95 g/mol. Its IUPAC name is (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 159012969
• Molecular Formula: C101H90F4N20O8
• Molecular Weight: 1787.95 g/mol
• Exact Mass: 1786.72
• IUPAC Name: (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: C=C1C=CC=C(c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)N1C.CC1=C(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c2)C(=O)CC=C1.COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1.Cc1cc2[nH]ccc2cc1-c1cc(N)c2cnc(NC(=O)C3C[C@H]3C#N)cc2c1
• InChI: InChI=1S/C23H19N5O.C20H19FN4O.C20H18FN3O2.2C19H17FN4O2/c1-12-4-21-13(2-3-26-21)6-17(12)14-5-15-9-22(27-11-19(15)20(25)8-14)28-23(29)18-7-16(18)10-24;1-11-4-3-5-18(25(11)2)13-6-12-8-19(23-10-15(12)17(22)7-13)24-20(26)14-9-16(14)21;1-10-3-2-4-17(25)19(10)12-5-11-7-18(23-9-14(11)16(22)6-12)24-20(26)13-8-15(13)21;2*1-26-17-2-3-22-8-14(17)10-4-11-6-18(23-9-13(11)16(21)5-10)24-19(25)12-7-15(12)20/h2-6,8-9,11,16,18,26H,7,25H2,1H3,(H,27,28,29);3-8,10,14,16H,1,9,22H2,2H3,(H,23,24,26);2-3,5-7,9,13,15H,4,8,22H2,1H3,(H,23,24,26);2*2-6,8-9,12,15H,7,21H2,1H3,(H,23,24,25)/t16-,18?;14-,16+;13-,15+;12-,15+;12-,15-/m01010/s1
• InChIKey: JSSRJTKYSFHICF-FXVLRAOYSA-N
• XLogP: 17.63
• TPSA: 444.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.95
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 159012969) is (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is C=C1C=CC=C(c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)N1C.CC1=C(c2cc(N)c3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c2)C(=O)CC=C1.COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.COc1ccncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3F)cc2c1.Cc1cc2[nH]ccc2cc1-c1cc(N)c2cnc(NC(=O)C3C[C@H]3C#N)cc2c1.

What is the InChIKey of (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is JSSRJTKYSFHICF-FXVLRAOYSA-N. The full InChI is InChI=1S/C23H19N5O.C20H19FN4O.C20H18FN3O2.2C19H17FN4O2/c1-12-4-21-13(2-3-26-21)6-17(12)14-5-15-9-22(27-11-19(15)20(25)8-14)28-23(29)18-7-16(18)10-24;1-11-4-3-5-18(25(11)2)13-6-12-8-19(23-10-15(12)17(22)7-13)24-20(26)14-9-16(14)21;1-10-3-2-4-17(25)19(10)12-5-11-7-18(23-9-14(11)16(22)6-12)24-20(26)13-8-15(13)21;2*1-26-17-2-3-22-8-14(17)10-4-11-6-18(23-9-13(11)16(21)5-10)24-19(25)12-7-15(12)20/h2-6,8-9,11,16,18,26H,7,25H2,1H3,(H,27,28,29);3-8,10,14,16H,1,9,22H2,2H3,(H,23,24,26);2-3,5-7,9,13,15H,4,8,22H2,1H3,(H,23,24,26);2*2-6,8-9,12,15H,7,21H2,1H3,(H,23,24,25)/t16-,18?;14-,16+;13-,15+;12-,15+;12-,15-/m01010/s1.

What are the key properties of (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

(2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 1787.95 g/mol, XLogP of 17.63, 17 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[8-amino-6-(6-methyl-1H-indol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(1-methyl-6-methylidene-2-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1R,2S)-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 159012969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).