8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C30H22F3N5O2S — CID 71241497

About 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71241497) has the molecular formula C30H22F3N5O2S and a molecular weight of 573.60 g/mol. Its IUPAC name is 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
• PubChem CID: 71241497
• Molecular Formula: C30H22F3N5O2S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.14
• IUPAC Name: 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
• SMILES: COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cc1C(F)(F)F
• InChI: InChI=1S/C30H22F3N5O2S/c1-17(37-27-26-24(11-12-34-27)41-16-36-26)23-14-18-7-6-10-21(19-13-22(30(31,32)33)28(40-2)35-15-19)25(18)29(39)38(23)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,34,37)/t17-/m0/s1
• InChIKey: HZLIDEJETAQAOO-KRWDZBQOSA-N
• XLogP: 7.26
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

The IUPAC name of 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 71241497) is 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

What is the SMILES notation for 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

The canonical SMILES for 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)cc1C(F)(F)F.

What is the InChIKey of 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

The InChIKey is HZLIDEJETAQAOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H22F3N5O2S/c1-17(37-27-26-24(11-12-34-27)41-16-36-26)23-14-18-7-6-10-21(19-13-22(30(31,32)33)28(40-2)35-15-19)25(18)29(39)38(23)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,34,37)/t17-/m0/s1.

What are the key properties of 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?

8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 573.60 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71241497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).