7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C30H16ClF3N6O2 — CID 170773062

About 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170773062) has the molecular formula C30H16ClF3N6O2 and a molecular weight of 584.95 g/mol. Its IUPAC name is 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
• PubChem CID: 170773062
• Molecular Formula: C30H16ClF3N6O2
• Molecular Weight: 584.95 g/mol
• Exact Mass: 584.10
• IUPAC Name: 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
• SMILES: O=c1[nH]c2cc(-c3c(Cl)cccc3-c3cc(C(F)(F)F)c4ncnn4c3)ccc2c(=O)n1-c1cncc2ccccc12
• InChI: InChI=1S/C30H16ClF3N6O2/c31-23-7-3-6-20(18-10-22(30(32,33)34)27-36-15-37-39(27)14-18)26(23)16-8-9-21-24(11-16)38-29(42)40(28(21)41)25-13-35-12-17-4-1-2-5-19(17)25/h1-15H,(H,38,42)
• InChIKey: KGCIDJQUJKUKOV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 97.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.95
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?

The IUPAC name of 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170773062) is 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

What is the SMILES notation for 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?

The canonical SMILES for 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(-c3c(Cl)cccc3-c3cc(C(F)(F)F)c4ncnn4c3)ccc2c(=O)n1-c1cncc2ccccc12.

What is the InChIKey of 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?

The InChIKey is KGCIDJQUJKUKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16ClF3N6O2/c31-23-7-3-6-20(18-10-22(30(32,33)34)27-36-15-37-39(27)14-18)26(23)16-8-9-21-24(11-16)38-29(42)40(28(21)41)25-13-35-12-17-4-1-2-5-19(17)25/h1-15H,(H,38,42).

What are the key properties of 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?

7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 584.95 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-chloro-6-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170773062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).