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

C22H20FN7O — CID 135342475

IUPACN-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3c3cn(C)nn3)ncc2c(N)c1F
InChIInChI=1S/C22H20FN7O/c1-11-3-4-25-8-16(11)14-5-12-6-19(26-9-17(12)21(24)20(14)23)27-22(31)15-7-13(15)18-10-30(2)29-28-18/h3-6,8-10,13,15H,7,24H2,1-2H3,(H,26,27,31)
InChIKeyCSZGRARRUMEPIL-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.20
Rot. Bonds4

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

N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135342475) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135342475
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC NameN-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)C3CC3c3cn(C)nn3)ncc2c(N)c1F
InChIInChI=1S/C22H20FN7O/c1-11-3-4-25-8-16(11)14-5-12-6-19(26-9-17(12)21(24)20(14)23)27-22(31)15-7-13(15)18-10-30(2)29-28-18/h3-6,8-10,13,15H,7,24H2,1-2H3,(H,26,27,31)
InChIKeyCSZGRARRUMEPIL-UHFFFAOYSA-N
XLogP3.20
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135343562
N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342628
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-6-isopropyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 135342932
N-(8-amino-7-cyano-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135343141
2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 163277556
trans-N-(8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 140921451
2-ethyl-N-(1,10-phenanthrolin-2-yl)hexanamide
CID 14896603
1-Isobutyl-N-(6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-yl)piperidine-4-carboxamide
CID 132056255
N-(7-(5-amino-4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57410129
N-[7-(1H-indazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410849
N-[7-(5-methyl-1H-indazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411442
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide
CID 57411674

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide (CID 135342475) is N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)C3CC3c3cn(C)nn3)ncc2c(N)c1F.
What is the InChIKey of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is CSZGRARRUMEPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-11-3-4-25-8-16(11)14-5-12-6-19(26-9-17(12)21(24)20(14)23)27-22(31)15-7-13(15)18-10-30(2)29-28-18/h3-6,8-10,13,15H,7,24H2,1-2H3,(H,26,27,31).
What are the key properties of N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide?
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1-methyltriazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135342475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).