(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

C21H18FN5O — CID 142448089

IUPAC(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3CC3CC#N)ncc2c(N)c1F
InChIInChI=1S/C21H18FN5O/c1-11-3-5-25-9-16(11)15-7-13-8-18(26-10-17(13)20(24)19(15)22)27-21(28)14-6-12(14)2-4-23/h3,5,7-10,12,14H,2,6,24H2,1H3,(H,26,27,28)/t12?,14-/m1/s1
InChIKeyYYBQXGUBHYMRKP-TYZXPVIJSA-N
MW375.41 g/mol
LogP3.81
Rot. Bonds4

About (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide

(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (PubChem CID 142448089) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
PubChem CID142448089
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@@H]3CC3CC#N)ncc2c(N)c1F
InChIInChI=1S/C21H18FN5O/c1-11-3-5-25-9-16(11)15-7-13-8-18(26-10-17(13)20(24)19(15)22)27-21(28)14-6-12(14)2-4-23/h3,5,7-10,12,14H,2,6,24H2,1H3,(H,26,27,28)/t12?,14-/m1/s1
InChIKeyYYBQXGUBHYMRKP-TYZXPVIJSA-N
XLogP3.81
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-(1H-imidazol-5-yl)cyclopropane-1-carboxamide
CID 135342710
cis-(1S,2R)-N-[8-amino-5-bromo-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 139468763
N-[8-amino-7-(hydroxymethyl)-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342862
cis-(1S,2R)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135345456
cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135343553
tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921392
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
N-[8-amino-6-(4-methyl-6-phenyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135344747
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342998
(1S,2S,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342329

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide (CID 142448089) is (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3CC3CC#N)ncc2c(N)c1F.
What is the InChIKey of (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
The InChIKey is YYBQXGUBHYMRKP-TYZXPVIJSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-11-3-5-25-9-16(11)15-7-13-8-18(26-10-17(13)20(24)19(15)22)27-21(28)14-6-12(14)2-4-23/h3,5,7-10,12,14H,2,6,24H2,1H3,(H,26,27,28)/t12?,14-/m1/s1.
What are the key properties of (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide?
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142448089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).