(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide

C22H20FN5O — CID 135342319

About (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide

(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide (PubChem CID 135342319) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
• PubChem CID: 135342319
• Molecular Formula: C22H20FN5O
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.17
• IUPAC Name: (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
• SMILES: Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3CC#N)ncc2c(N)c1F
• InChI: InChI=1S/C22H20FN5O/c1-11-4-6-26-9-16(11)15-7-13-8-18(27-10-17(13)21(25)20(15)23)28-22(29)19-12(2)14(19)3-5-24/h4,6-10,12,14,19H,3,25H2,1-2H3,(H,27,28,29)/t12-,14+,19+/m1/s1
• InChIKey: VLGJWAWEWWNQRQ-UHYGZKCKSA-N
• XLogP: 4.06
• TPSA: 104.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide (CID 135342319) is (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3CC#N)ncc2c(N)c1F.

What is the InChIKey of (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

The InChIKey is VLGJWAWEWWNQRQ-UHYGZKCKSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-11-4-6-26-9-16(11)15-7-13-8-18(27-10-17(13)21(25)20(15)23)28-22(29)19-12(2)14(19)3-5-24/h4,6-10,12,14,19H,3,25H2,1-2H3,(H,27,28,29)/t12-,14+,19+/m1/s1.

What are the key properties of (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 135342319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).