cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C103H100F4N20O6 — CID 157049793

About cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 157049793) has the molecular formula C103H100F4N20O6 and a molecular weight of 1790.06 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 157049793
• Molecular Formula: C103H100F4N20O6
• Molecular Weight: 1790.06 g/mol
• Exact Mass: 1788.81
• IUPAC Name: cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: CC(C)c1[nH]ccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CC(C)c1[nH]ccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3F)cc2c1.CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3cccc4ccccc34)cc(N)c2cn1
• InChI: InChI=1S/C24H18N4O.C21H21FN4O.2C20H21FN4O.C18H19FN4O2/c25-12-17-9-20(17)24(29)28-23-11-16-8-15(10-22(26)21(16)13-27-23)19-7-3-5-14-4-1-2-6-18(14)19;1-2-13-14(4-3-5-18(13)23)11-6-12-8-20(25-10-16(12)19(24)7-11)26-21(27)15-9-17(15)22;2*1-10(2)19-13(3-4-23-19)11-5-12-7-18(24-9-15(12)17(22)6-11)25-20(26)14-8-16(14)21;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/h1-8,10-11,13,17,20H,9,26H2,(H,27,28,29);3-8,10,15,17H,2,9,23-24H2,1H3,(H,25,26,27);2*3-7,9-10,14,16,23H,8,22H2,1-2H3,(H,24,25,26);4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t17-,20+;15-,17+;14-,16+;14-,16-;9?,12-,14+/m01111/s1
• InChIKey: AABFVCJJFCVUPI-CLAUSJQDSA-N
• XLogP: 19.75
• TPSA: 441.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.06
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 157049793) is cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is CC(C)c1[nH]ccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CC(C)c1[nH]ccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3F)cc2c1.CC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCc1c(N)cccc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.N#C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(-c3cccc4ccccc34)cc(N)c2cn1.

What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is AABFVCJJFCVUPI-CLAUSJQDSA-N. The full InChI is InChI=1S/C24H18N4O.C21H21FN4O.2C20H21FN4O.C18H19FN4O2/c25-12-17-9-20(17)24(29)28-23-11-16-8-15(10-22(26)21(16)13-27-23)19-7-3-5-14-4-1-2-6-18(14)19;1-2-13-14(4-3-5-18(13)23)11-6-12-8-20(25-10-16(12)19(24)7-11)26-21(27)15-9-17(15)22;2*1-10(2)19-13(3-4-23-19)11-5-12-7-18(24-9-15(12)17(22)6-11)25-20(26)14-8-16(14)21;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/h1-8,10-11,13,17,20H,9,26H2,(H,27,28,29);3-8,10,15,17H,2,9,23-24H2,1H3,(H,25,26,27);2*3-7,9-10,14,16,23H,8,22H2,1-2H3,(H,24,25,26);4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t17-,20+;15-,17+;14-,16+;14-,16-;9?,12-,14+/m01111/s1.

What are the key properties of cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 1790.06 g/mol, XLogP of 19.75, 18 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[8-amino-6-(3-amino-2-ethylphenyl)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-6-naphthalen-1-ylisoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(2-propan-2-yl-1H-pyrrol-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 157049793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).