2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one

C24H16ClF6N5O2S — CID 168888537

About 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one

2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one (PubChem CID 168888537) has the molecular formula C24H16ClF6N5O2S and a molecular weight of 587.93 g/mol. Its IUPAC name is 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one
• PubChem CID: 168888537
• Molecular Formula: C24H16ClF6N5O2S
• Molecular Weight: 587.93 g/mol
• Exact Mass: 587.06
• IUPAC Name: 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one
• SMILES: Cn1ccc2sc(-c3nc(Nc4cc5c(cc4Cl)CN(C(=O)C(F)(F)F)CC5)ncc3C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C24H16ClF6N5O2S/c1-35-4-3-17-13(20(35)37)8-18(39-17)19-14(23(26,27)28)9-32-22(34-19)33-16-7-11-2-5-36(21(38)24(29,30)31)10-12(11)6-15(16)25/h3-4,6-9H,2,5,10H2,1H3,(H,32,33,34)
• InChIKey: VJFPXYKOZLCUDV-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.93
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one?

The IUPAC name of 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one (CID 168888537) is 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one is Cn1ccc2sc(-c3nc(Nc4cc5c(cc4Cl)CN(C(=O)C(F)(F)F)CC5)ncc3C(F)(F)F)cc2c1=O.

What is the InChIKey of 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one?

The InChIKey is VJFPXYKOZLCUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF6N5O2S/c1-35-4-3-17-13(20(35)37)8-18(39-17)19-14(23(26,27)28)9-32-22(34-19)33-16-7-11-2-5-36(21(38)24(29,30)31)10-12(11)6-15(16)25/h3-4,6-9H,2,5,10H2,1H3,(H,32,33,34).

What are the key properties of 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one?

2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one has a molecular weight of 587.93 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 168888537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).