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

C17H17FN4OS — CID 167522871

IUPAC(2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide
SMILESN#CC(NC(=O)C(CC1(F)CC1)SN)c1cncc2ccccc12
InChIInChI=1S/C17H17FN4OS/c18-17(5-6-17)7-15(24-20)16(23)22-14(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)
InChIKeyKNZSWVVJHAGUCP-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.78
Rot. Bonds6

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

(2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide (PubChem CID 167522871) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is (2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide
PubChem CID167522871
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name(2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide
SMILESN#CC(NC(=O)C(CC1(F)CC1)SN)c1cncc2ccccc12
InChIInChI=1S/C17H17FN4OS/c18-17(5-6-17)7-15(24-20)16(23)22-14(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)
InChIKeyKNZSWVVJHAGUCP-UHFFFAOYSA-N
XLogP2.78
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US20240336610, Example 22
CID 167451192
(1R,2S,5S)-N-[(1S,2S)-2-amino-1-isoquinolin-4-yl-2-sulfanylethyl]-3-[(2R)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175646725
1-isoquinolin-1-yl-N-(2-sulfanylethyl)cyclopropane-1-carboxamide
CID 177679755
3-isoquinolin-4-yl-2-methyl-N-(2-sulfanylethyl)propanamide
CID 177680398
7-fluoro-6-isoquinolin-4-yl-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
CID 66911306
8-fluoro-6-isoquinolin-4-yl-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
CID 66911310
N-[cyano(isoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521789
N-[1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167522390
(1R,2S,5S)-N-[(S)-cyano(isoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522598
(2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide
CID 167523207
N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 171567085
N-[cyano-(8-fluoroisoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 171567110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide?
The IUPAC name of (2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide (CID 167522871) is (2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide.
What is the SMILES notation for (2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide?
The canonical SMILES for (2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide is N#CC(NC(=O)C(CC1(F)CC1)SN)c1cncc2ccccc12.
What is the InChIKey of (2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide?
The InChIKey is KNZSWVVJHAGUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c18-17(5-6-17)7-15(24-20)16(23)22-14(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).
What are the key properties of (2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide?
(2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide has a molecular weight of 344.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminosulfanyl-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide is sourced from PubChem (CID 167522871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).