6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide

C20H17ClFN3O3 — CID 146626673

IUPAC6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(OCC3CCOC3)nccc2c1)c1nc(Cl)ccc1F
InChIInChI=1S/C20H17ClFN3O3/c21-17-4-3-16(22)18(25-17)19(26)24-14-1-2-15-13(9-14)5-7-23-20(15)28-11-12-6-8-27-10-12/h1-5,7,9,12H,6,8,10-11H2,(H,24,26)
InChIKeyLSHOAWQNSYKJEU-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.09
Rot. Bonds5

About 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide

6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146626673) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146626673
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(OCC3CCOC3)nccc2c1)c1nc(Cl)ccc1F
InChIInChI=1S/C20H17ClFN3O3/c21-17-4-3-16(22)18(25-17)19(26)24-14-1-2-15-13(9-14)5-7-23-20(15)28-11-12-6-8-27-10-12/h1-5,7,9,12H,6,8,10-11H2,(H,24,26)
InChIKeyLSHOAWQNSYKJEU-UHFFFAOYSA-N
XLogP4.09
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (CID 146626673) is 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is O=C(Nc1ccc2c(OCC3CCOC3)nccc2c1)c1nc(Cl)ccc1F.
What is the InChIKey of 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is LSHOAWQNSYKJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c21-17-4-3-16(22)18(25-17)19(26)24-14-1-2-15-13(9-14)5-7-23-20(15)28-11-12-6-8-27-10-12/h1-5,7,9,12H,6,8,10-11H2,(H,24,26).
What are the key properties of 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 401.83 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146626673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).