N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C20H15F2N5O — CID 135342497

IUPACN-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1c(F)c(N)c2cnc(NC(=O)C3CC3C#N)cc2c1F
InChIInChI=1S/C20H15F2N5O/c1-9-2-3-25-7-13(9)16-17(21)12-5-15(26-8-14(12)19(24)18(16)22)27-20(28)11-4-10(11)6-23/h2-3,5,7-8,10-11H,4,24H2,1H3,(H,26,27,28)
InChIKeyZMDUJFNTJOKKDQ-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.56
Rot. Bonds3

About N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342497) has the molecular formula C20H15F2N5O and a molecular weight of 379.37 g/mol. Its IUPAC name is N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID135342497
Molecular FormulaC20H15F2N5O
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC NameN-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1ccncc1-c1c(F)c(N)c2cnc(NC(=O)C3CC3C#N)cc2c1F
InChIInChI=1S/C20H15F2N5O/c1-9-2-3-25-7-13(9)16-17(21)12-5-15(26-8-14(12)19(24)18(16)22)27-20(28)11-4-10(11)6-23/h2-3,5,7-8,10-11H,4,24H2,1H3,(H,26,27,28)
InChIKeyZMDUJFNTJOKKDQ-UHFFFAOYSA-N
XLogP3.56
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide 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 N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342497) is N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1ccncc1-c1c(F)c(N)c2cnc(NC(=O)C3CC3C#N)cc2c1F.
What is the InChIKey of N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is ZMDUJFNTJOKKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O/c1-9-2-3-25-7-13(9)16-17(21)12-5-15(26-8-14(12)19(24)18(16)22)27-20(28)11-4-10(11)6-23/h2-3,5,7-8,10-11H,4,24H2,1H3,(H,26,27,28).
What are the key properties of N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 379.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-5,7-difluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).