3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide

C20H17ClFN3O3 — CID 146626669

IUPAC3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(OCC3CCOC3)nccc2c1)c1ncc(F)cc1Cl
InChIInChI=1S/C20H17ClFN3O3/c21-17-8-14(22)9-24-18(17)19(26)25-15-1-2-16-13(7-15)3-5-23-20(16)28-11-12-4-6-27-10-12/h1-3,5,7-9,12H,4,6,10-11H2,(H,25,26)
InChIKeyWKEUZNYXHDHFNE-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.09
Rot. Bonds5

About 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide

3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146626669) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146626669
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(OCC3CCOC3)nccc2c1)c1ncc(F)cc1Cl
InChIInChI=1S/C20H17ClFN3O3/c21-17-8-14(22)9-24-18(17)19(26)25-15-1-2-16-13(7-15)3-5-23-20(16)28-11-12-4-6-27-10-12/h1-3,5,7-9,12H,4,6,10-11H2,(H,25,26)
InChIKeyWKEUZNYXHDHFNE-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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (CID 146626669) is 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is O=C(Nc1ccc2c(OCC3CCOC3)nccc2c1)c1ncc(F)cc1Cl.
What is the InChIKey of 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is WKEUZNYXHDHFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c21-17-8-14(22)9-24-18(17)19(26)25-15-1-2-16-13(7-15)3-5-23-20(16)28-11-12-4-6-27-10-12/h1-3,5,7-9,12H,4,6,10-11H2,(H,25,26).
What are the key properties of 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
3-chloro-5-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 3-chloro-5-fluoro-N-[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146626669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).