7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine

C19H15ClFN3 — CID 129169917

IUPAC7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine
SMILESC=C(Nc1cc2ccc(-c3cc(F)cnc3Cl)cc2cn1)C1CC1
InChIInChI=1S/C19H15ClFN3/c1-11(12-2-3-12)24-18-7-13-4-5-14(6-15(13)9-22-18)17-8-16(21)10-23-19(17)20/h4-10,12H,1-3H2,(H,22,24)
InChIKeyHSOUDSOSXBDDKM-UHFFFAOYSA-N
MW339.80 g/mol
LogP5.42
Rot. Bonds4

About 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine

7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine (PubChem CID 129169917) has the molecular formula C19H15ClFN3 and a molecular weight of 339.80 g/mol. Its IUPAC name is 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine.

Molecular Properties

Compound Name7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine
PubChem CID129169917
Molecular FormulaC19H15ClFN3
Molecular Weight339.80 g/mol
Exact Mass339.09
IUPAC Name7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine
SMILESC=C(Nc1cc2ccc(-c3cc(F)cnc3Cl)cc2cn1)C1CC1
InChIInChI=1S/C19H15ClFN3/c1-11(12-2-3-12)24-18-7-13-4-5-14(6-15(13)9-22-18)17-8-16(21)10-23-19(17)20/h4-10,12H,1-3H2,(H,22,24)
InChIKeyHSOUDSOSXBDDKM-UHFFFAOYSA-N
XLogP5.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.80
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine
CID 129169928
N-[7-(2-cyano-5-fluoro-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410357
3-N-(1-cyclopropylethenyl)-7-N-propan-2-ylisoquinoline-3,7-diamine
CID 129170243
N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine
CID 129170148
N-[7-(4-fluoro-5-hydroxy-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974850
N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140602730
methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate
CID 67974657
cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 86674978
N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954633
7-(2,5-difluorophenyl)-N-pent-1-en-2-ylisoquinolin-3-amine
CID 129170195
N-[1-[4-(dimethylamino)cyclohexyl]ethenyl]-6-(1,3-thiazol-5-yl)isoquinolin-3-amine
CID 166954454
N-[7-(6-formyl-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 86674946

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine?
The IUPAC name of 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine (CID 129169917) is 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine.
What is the SMILES notation for 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine?
The canonical SMILES for 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine is C=C(Nc1cc2ccc(-c3cc(F)cnc3Cl)cc2cn1)C1CC1.
What is the InChIKey of 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine?
The InChIKey is HSOUDSOSXBDDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3/c1-11(12-2-3-12)24-18-7-13-4-5-14(6-15(13)9-22-18)17-8-16(21)10-23-19(17)20/h4-10,12H,1-3H2,(H,22,24).
What are the key properties of 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine?
7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine has a molecular weight of 339.80 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-fluoro-3-pyridinyl)-N-(1-cyclopropylethenyl)isoquinolin-3-amine is sourced from PubChem (CID 129169917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).