5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide

C23H22ClF3N6OS — CID 168888612

About 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide

5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide (PubChem CID 168888612) has the molecular formula C23H22ClF3N6OS and a molecular weight of 522.98 g/mol. Its IUPAC name is 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
• PubChem CID: 168888612
• Molecular Formula: C23H22ClF3N6OS
• Molecular Weight: 522.98 g/mol
• Exact Mass: 522.12
• IUPAC Name: 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
• SMILES: CN1CC(N2CCc3cc(Nc4ncc(C(F)(F)F)c(-c5cc(C(N)=O)cs5)n4)c(Cl)cc3C2)C1
• InChI: InChI=1S/C23H22ClF3N6OS/c1-32-9-15(10-32)33-3-2-12-5-18(17(24)4-13(12)8-33)30-22-29-7-16(23(25,26)27)20(31-22)19-6-14(11-35-19)21(28)34/h4-7,11,15H,2-3,8-10H2,1H3,(H2,28,34)(H,29,30,31)
• InChIKey: RYFDZQSCXQLRLS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.98
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?

The IUPAC name of 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide (CID 168888612) is 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?

The canonical SMILES for 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide is CN1CC(N2CCc3cc(Nc4ncc(C(F)(F)F)c(-c5cc(C(N)=O)cs5)n4)c(Cl)cc3C2)C1.

What is the InChIKey of 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?

The InChIKey is RYFDZQSCXQLRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6OS/c1-32-9-15(10-32)33-3-2-12-5-18(17(24)4-13(12)8-33)30-22-29-7-16(23(25,26)27)20(31-22)19-6-14(11-35-19)21(28)34/h4-7,11,15H,2-3,8-10H2,1H3,(H2,28,34)(H,29,30,31).

What are the key properties of 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide?

5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide has a molecular weight of 522.98 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[7-chloro-2-(1-methylazetidin-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 168888612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).