8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C24H16ClF3N4OS — CID 71241445

IUPAC8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC[C@H](Nc1nccc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N4OS/c1-13(31-22-21-19(8-9-29-22)34-12-30-21)18-10-14-4-2-7-17(25)20(14)23(33)32(18)16-6-3-5-15(11-16)24(26,27)28/h2-13H,1H3,(H,29,31)/t13-/m0/s1
InChIKeyAUWHFPZPLGCHBK-ZDUSSCGKSA-N
MW500.93 g/mol
LogP6.84
Rot. Bonds4

About 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 71241445) has the molecular formula C24H16ClF3N4OS and a molecular weight of 500.93 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID71241445
Molecular FormulaC24H16ClF3N4OS
Molecular Weight500.93 g/mol
Exact Mass500.07
IUPAC Name8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC[C@H](Nc1nccc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N4OS/c1-13(31-22-21-19(8-9-29-22)34-12-30-21)18-10-14-4-2-7-17(25)20(14)23(33)32(18)16-6-3-5-15(11-16)24(26,27)28/h2-13H,1H3,(H,29,31)/t13-/m0/s1
InChIKeyAUWHFPZPLGCHBK-ZDUSSCGKSA-N
XLogP6.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.93
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 71241445) is 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is C[C@H](Nc1nccc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is AUWHFPZPLGCHBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H16ClF3N4OS/c1-13(31-22-21-19(8-9-29-22)34-12-30-21)18-10-14-4-2-7-17(25)20(14)23(33)32(18)16-6-3-5-15(11-16)24(26,27)28/h2-13H,1H3,(H,29,31)/t13-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 500.93 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 71241445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).