(2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide

C17H17FN4O — CID 175899224

IUPAC(2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide
SMILESN#CC(NC(=O)[C@@H](N)CC1(F)CC1)c1cncc2ccccc12
InChIInChI=1S/C17H17FN4O/c18-17(5-6-17)7-14(20)16(23)22-15(8-19)13-10-21-9-11-3-1-2-4-12(11)13/h1-4,9-10,14-15H,5-7,20H2,(H,22,23)/t14-,15?/m0/s1
InChIKeyFBBWXSZYBOGWPA-MLCCFXAWSA-N
MW312.35 g/mol
LogP2.14
Rot. Bonds5

About (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide

(2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide (PubChem CID 175899224) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide
PubChem CID175899224
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name(2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide
SMILESN#CC(NC(=O)[C@@H](N)CC1(F)CC1)c1cncc2ccccc12
InChIInChI=1S/C17H17FN4O/c18-17(5-6-17)7-14(20)16(23)22-15(8-19)13-10-21-9-11-3-1-2-4-12(11)13/h1-4,9-10,14-15H,5-7,20H2,(H,22,23)/t14-,15?/m0/s1
InChIKeyFBBWXSZYBOGWPA-MLCCFXAWSA-N
XLogP2.14
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide 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 (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide (CID 175899224) is (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide is N#CC(NC(=O)[C@@H](N)CC1(F)CC1)c1cncc2ccccc12.
What is the InChIKey of (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide?
The InChIKey is FBBWXSZYBOGWPA-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H17FN4O/c18-17(5-6-17)7-14(20)16(23)22-15(8-19)13-10-21-9-11-3-1-2-4-12(11)13/h1-4,9-10,14-15H,5-7,20H2,(H,22,23)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide?
(2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide has a molecular weight of 312.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide is sourced from PubChem (CID 175899224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).