1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid

C24H21F3N4O2 — CID 168925783

IUPAC1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cncc3ccc(-c4cnn5cc(C(F)(F)F)ccc45)cc23)CC1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)19-3-4-22-21(12-29-31(22)14-19)16-1-2-17-10-28-11-18(20(17)9-16)13-30-7-5-15(6-8-30)23(32)33/h1-4,9-12,14-15H,5-8,13H2,(H,32,33)
InChIKeyQSJITOVMPKRCOR-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.86
Rot. Bonds4

About 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid

1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 168925783) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid
PubChem CID168925783
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cncc3ccc(-c4cnn5cc(C(F)(F)F)ccc45)cc23)CC1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)19-3-4-22-21(12-29-31(22)14-19)16-1-2-17-10-28-11-18(20(17)9-16)13-30-7-5-15(6-8-30)23(32)33/h1-4,9-12,14-15H,5-8,13H2,(H,32,33)
InChIKeyQSJITOVMPKRCOR-UHFFFAOYSA-N
XLogP4.86
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid (CID 168925783) is 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cncc3ccc(-c4cnn5cc(C(F)(F)F)ccc45)cc23)CC1.
What is the InChIKey of 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is QSJITOVMPKRCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-24(26,27)19-3-4-22-21(12-29-31(22)14-19)16-1-2-17-10-28-11-18(20(17)9-16)13-30-7-5-15(6-8-30)23(32)33/h1-4,9-12,14-15H,5-8,13H2,(H,32,33).
What are the key properties of 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid?
1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 454.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168925783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).