1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone

C24H22F3N5O — CID 168925304

IUPAC1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cncc3ccc(-c4cnn5cc(C(F)(F)F)ccc45)cc23)CC1
InChIInChI=1S/C24H22F3N5O/c1-16(33)31-8-6-30(7-9-31)14-19-12-28-11-18-3-2-17(10-21(18)19)22-13-29-32-15-20(24(25,26)27)4-5-23(22)32/h2-5,10-13,15H,6-9,14H2,1H3
InChIKeyCVNUBOFGHCWOKS-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.23
Rot. Bonds3

About 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 168925304) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID168925304
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cncc3ccc(-c4cnn5cc(C(F)(F)F)ccc45)cc23)CC1
InChIInChI=1S/C24H22F3N5O/c1-16(33)31-8-6-30(7-9-31)14-19-12-28-11-18-3-2-17(10-21(18)19)22-13-29-32-15-20(24(25,26)27)4-5-23(22)32/h2-5,10-13,15H,6-9,14H2,1H3
InChIKeyCVNUBOFGHCWOKS-UHFFFAOYSA-N
XLogP4.23
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone (CID 168925304) is 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cncc3ccc(-c4cnn5cc(C(F)(F)F)ccc45)cc23)CC1.
What is the InChIKey of 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is CVNUBOFGHCWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-16(33)31-8-6-30(7-9-31)14-19-12-28-11-18-3-2-17(10-21(18)19)22-13-29-32-15-20(24(25,26)27)4-5-23(22)32/h2-5,10-13,15H,6-9,14H2,1H3.
What are the key properties of 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 453.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 168925304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).