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

C101H94F3N23O10 — CID 158366256

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

cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 158366256) has the molecular formula C101H94F3N23O10 and a molecular weight of 1847.01 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-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-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 158366256
• Molecular Formula: C101H94F3N23O10
• Molecular Weight: 1847.01 g/mol
• Exact Mass: 1845.75
• IUPAC Name: cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@@H]5C[C@H]5C#N)cc4c3)cc2O1.C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cc2O1.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]3F)cc2c1.C[C@H]1CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F
• InChI: InChI=1S/2C23H19N5O2.C19H18FN5O2.2C18H19FN4O2/c2*1-11-3-20-21(30-12(2)27-20)8-16(11)13-4-14-7-22(26-10-18(14)19(25)6-13)28-23(29)17-5-15(17)9-24;1-9-2-3-16(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*1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h2*3-4,6-8,10,15,17,27H,2,5,25H2,1H3,(H,26,28,29);5-6,8-9,11-12H,2-4,22H2,1H3,(H,23,24,27);2*4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t2*15-,17+;9-,11-,12+;9-,12-,14+;9-,12-,14-/m10011/s1
• InChIKey: GUBIWBFIVYKHKT-OCOKIKQXSA-N
• XLogP: 16.16
• TPSA: 514.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1847.01
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

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-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-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-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 158366256) is cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-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-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-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-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@@H]5C[C@H]5C#N)cc4c3)cc2O1.C=C1Nc2cc(C)c(-c3cc(N)c4cnc(NC(=O)[C@H]5C[C@@H]5C#N)cc4c3)cc2O1.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]3F)cc2c1.C[C@H]1CCC(=O)N1c1cc2cc(NC(=O)[C@@H]3C[C@H]3C#N)ncc2c(N)c1F.

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

The InChIKey is GUBIWBFIVYKHKT-OCOKIKQXSA-N. The full InChI is InChI=1S/2C23H19N5O2.C19H18FN5O2.2C18H19FN4O2/c2*1-11-3-20-21(30-12(2)27-20)8-16(11)13-4-14-7-22(26-10-18(14)19(25)6-13)28-23(29)17-5-15(17)9-24;1-9-2-3-16(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*1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)15(20)6-11)22-18(25)12-7-14(12)19/h2*3-4,6-8,10,15,17,27H,2,5,25H2,1H3,(H,26,28,29);5-6,8-9,11-12H,2-4,22H2,1H3,(H,23,24,27);2*4-6,8-9,12,14H,2-3,7,20H2,1H3,(H,21,22,25)/t2*15-,17+;9-,11-,12+;9-,12-,14+;9-,12-,14-/m10011/s1.

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

cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 1847.01 g/mol, XLogP of 16.16, 15 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-N-[8-amino-7-fluoro-6-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-methylidene-3H-1,3-benzoxazol-6-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 158366256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).