cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C23H22FN5O2 — CID 158323168

About cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 158323168) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 158323168
• Molecular Formula: C23H22FN5O2
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.18
• IUPAC Name: cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: CCc1cc(OC(C)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
• InChI: InChI=1S/C23H22FN5O2/c1-3-13-8-22(31-12(2)24)28-10-18(13)14-4-15-7-21(27-11-19(15)20(26)6-14)29-23(30)17-5-16(17)9-25/h4,6-8,10-12,16-17H,3,5,26H2,1-2H3,(H,27,29,30)/t12?,16-,17+/m1/s1
• InChIKey: UIKCOWQBEBIJIB-CLFRDCOVSA-N
• XLogP: 4.23
• TPSA: 113.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 158323168) is cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CCc1cc(OC(C)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.

What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is UIKCOWQBEBIJIB-CLFRDCOVSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-3-13-8-22(31-12(2)24)28-10-18(13)14-4-15-7-21(27-11-19(15)20(26)6-14)29-23(30)17-5-16(17)9-25/h4,6-8,10-12,16-17H,3,5,26H2,1-2H3,(H,27,29,30)/t12?,16-,17+/m1/s1.

What are the key properties of cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[8-amino-6-[4-ethyl-6-(1-fluoroethoxy)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 158323168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).