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

C20H19FN4O2 — CID 135342596

IUPACN-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2c(F)nc(NC(=O)C3CC3CO)cc2c1
InChIInChI=1S/C20H19FN4O2/c1-10-2-3-23-8-15(10)11-4-12-7-17(24-19(21)18(12)16(22)6-11)25-20(27)14-5-13(14)9-26/h2-4,6-8,13-14,26H,5,9,22H2,1H3,(H,24,25,27)
InChIKeyHSMFACWGJRNDOB-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.89
Rot. Bonds4

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

N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 135342596) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
PubChem CID135342596
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC NameN-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc(N)c2c(F)nc(NC(=O)C3CC3CO)cc2c1
InChIInChI=1S/C20H19FN4O2/c1-10-2-3-23-8-15(10)11-4-12-7-17(24-19(21)18(12)16(22)6-11)25-20(27)14-5-13(14)9-26/h2-4,6-8,13-14,26H,5,9,22H2,1H3,(H,24,25,27)
InChIKeyHSMFACWGJRNDOB-UHFFFAOYSA-N
XLogP2.89
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide (CID 135342596) is N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc(N)c2c(F)nc(NC(=O)C3CC3CO)cc2c1.
What is the InChIKey of N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
The InChIKey is HSMFACWGJRNDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-10-2-3-23-8-15(10)11-4-12-7-17(24-19(21)18(12)16(22)6-11)25-20(27)14-5-13(14)9-26/h2-4,6-8,13-14,26H,5,9,22H2,1H3,(H,24,25,27).
What are the key properties of N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide?
N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-1-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135342596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).