(2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide

C17H16ClFN4O — CID 167523207

IUPAC(2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide
SMILESN#CC(NC(=O)[C@@H](N)CC1(F)CC1)c1cncc2cccc(Cl)c12
InChIInChI=1S/C17H16ClFN4O/c18-12-3-1-2-10-8-22-9-11(15(10)12)14(7-20)23-16(24)13(21)6-17(19)4-5-17/h1-3,8-9,13-14H,4-6,21H2,(H,23,24)/t13-,14?/m0/s1
InChIKeyYPGKKQPPCGSXQJ-LSLKUGRBSA-N
MW346.79 g/mol
LogP2.79
Rot. Bonds5

About (2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide

(2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide (PubChem CID 167523207) has the molecular formula C17H16ClFN4O and a molecular weight of 346.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide
PubChem CID167523207
Molecular FormulaC17H16ClFN4O
Molecular Weight346.79 g/mol
Exact Mass346.10
IUPAC Name(2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide
SMILESN#CC(NC(=O)[C@@H](N)CC1(F)CC1)c1cncc2cccc(Cl)c12
InChIInChI=1S/C17H16ClFN4O/c18-12-3-1-2-10-8-22-9-11(15(10)12)14(7-20)23-16(24)13(21)6-17(19)4-5-17/h1-3,8-9,13-14H,4-6,21H2,(H,23,24)/t13-,14?/m0/s1
InChIKeyYPGKKQPPCGSXQJ-LSLKUGRBSA-N
XLogP2.79
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

NIR-WEI-f9286bb6-1
CID 154857123
NIR-WEI-f9286bb6-4
CID 154857126
2-(2-chloro-6-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 89730640
2-(2-chloro-6-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylamino)acetamide
CID 89730966
2-(2-chloro-6-fluorophenyl)-N-(pyridin-4-ylmethyl)-2-(pyridin-3-ylmethylamino)acetamide
CID 89730984
(2S,4S)-1-[2-[4-[(8-chloroisoquinolin-4-yl)amino]piperidin-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 156364066
(4S)-1-[2-[4-[(8-chloroisoquinolin-4-yl)amino]piperidin-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 156380857
N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167521353
(2S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-1-(3-methoxypropanoyl)-3,4,4-trimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetamide
CID 167521389
(2S,3R)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;methylcyclopropane
CID 167521891
(2S)-N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167522002
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide (CID 167523207) is (2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide is N#CC(NC(=O)[C@@H](N)CC1(F)CC1)c1cncc2cccc(Cl)c12.
What is the InChIKey of (2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide?
The InChIKey is YPGKKQPPCGSXQJ-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H16ClFN4O/c18-12-3-1-2-10-8-22-9-11(15(10)12)14(7-20)23-16(24)13(21)6-17(19)4-5-17/h1-3,8-9,13-14H,4-6,21H2,(H,23,24)/t13-,14?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide?
(2S)-2-amino-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide has a molecular weight of 346.79 g/mol, XLogP of 2.79, 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-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-(1-fluorocyclopropyl)propanamide is sourced from PubChem (CID 167523207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).