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

C44H38F4N10O4 — CID 159455283

IUPACcis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/2C22H19F2N5O2/c2*1-2-11-7-20(31-22(23)24)28-9-16(11)12-3-13-6-19(27-10-17(13)18(26)5-12)29-21(30)15-4-14(15)8-25/h2*3,5-7,9-10,14-15,22H,2,4,26H2,1H3,(H,27,29,30)/t2*14-,15+/m10/s1
InChIKeyLTWUKDGNFVDHTO-PNSAJKJISA-N
MW846.85 g/mol
LogP8.28
Rot. Bonds12

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

cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 159455283) has the molecular formula C44H38F4N10O4 and a molecular weight of 846.85 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID159455283
Molecular FormulaC44H38F4N10O4
Molecular Weight846.85 g/mol
Exact Mass846.30
IUPAC Namecis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/2C22H19F2N5O2/c2*1-2-11-7-20(31-22(23)24)28-9-16(11)12-3-13-6-19(27-10-17(13)18(26)5-12)29-21(30)15-4-14(15)8-25/h2*3,5-7,9-10,14-15,22H,2,4,26H2,1H3,(H,27,29,30)/t2*14-,15+/m10/s1
InChIKeyLTWUKDGNFVDHTO-PNSAJKJISA-N
XLogP8.28
TPSA227.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.85
LogP ≤ 58.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 159455283) is cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is CCc1cc(OC(F)F)ncc1-c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.CCc1cc(OC(F)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-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is LTWUKDGNFVDHTO-PNSAJKJISA-N. The full InChI is InChI=1S/2C22H19F2N5O2/c2*1-2-11-7-20(31-22(23)24)28-9-16(11)12-3-13-6-19(27-10-17(13)18(26)5-12)29-21(30)15-4-14(15)8-25/h2*3,5-7,9-10,14-15,22H,2,4,26H2,1H3,(H,27,29,30)/t2*14-,15+/m10/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 846.85 g/mol, XLogP of 8.28, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-[6-(difluoromethoxy)-4-ethyl-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 159455283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).