6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid

C20H21ClN4O2 — CID 123939480

IUPAC6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Cc2c(N3CCCCCC3)nn3cc(Cl)ccc23)n1
InChIInChI=1S/C20H21ClN4O2/c21-14-8-9-18-16(12-15-6-5-7-17(22-15)20(26)27)19(23-25(18)13-14)24-10-3-1-2-4-11-24/h5-9,13H,1-4,10-12H2,(H,26,27)
InChIKeyNEFCROPKPXGIOQ-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.05
Rot. Bonds4

About 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid

6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 123939480) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
PubChem CID123939480
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Cc2c(N3CCCCCC3)nn3cc(Cl)ccc23)n1
InChIInChI=1S/C20H21ClN4O2/c21-14-8-9-18-16(12-15-6-5-7-17(22-15)20(26)27)19(23-25(18)13-14)24-10-3-1-2-4-11-24/h5-9,13H,1-4,10-12H2,(H,26,27)
InChIKeyNEFCROPKPXGIOQ-UHFFFAOYSA-N
XLogP4.05
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid (CID 123939480) is 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(Cc2c(N3CCCCCC3)nn3cc(Cl)ccc23)n1.
What is the InChIKey of 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is NEFCROPKPXGIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-14-8-9-18-16(12-15-6-5-7-17(22-15)20(26)27)19(23-25(18)13-14)24-10-3-1-2-4-11-24/h5-9,13H,1-4,10-12H2,(H,26,27).
What are the key properties of 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid?
6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 384.87 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(azepan-1-yl)-6-chloropyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 123939480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).