7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine

C22H18F5N5O2S — CID 168976396

About 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine

7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 168976396) has the molecular formula C22H18F5N5O2S and a molecular weight of 511.48 g/mol. Its IUPAC name is 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 168976396
• Molecular Formula: C22H18F5N5O2S
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.11
• IUPAC Name: 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: COc1nc(OC2CCN[C@@H]2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C22H18F5N5O2S/c1-8-13(5-6-29-8)34-19-10-7-11(22(25,26)27)14(15(24)16(10)31-21(32-19)33-2)9-3-4-12(23)18-17(9)30-20(28)35-18/h3-4,7-8,13,29H,5-6H2,1-2H3,(H2,28,30)/t8-,13?/m1/s1
• InChIKey: XENWPSHJNNVCMO-UOGPZTOASA-N
• XLogP: 4.92
• TPSA: 95.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 168976396) is 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is COc1nc(OC2CCN[C@@H]2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The InChIKey is XENWPSHJNNVCMO-UOGPZTOASA-N. The full InChI is InChI=1S/C22H18F5N5O2S/c1-8-13(5-6-29-8)34-19-10-7-11(22(25,26)27)14(15(24)16(10)31-21(32-19)33-2)9-3-4-12(23)18-17(9)30-20(28)35-18/h3-4,7-8,13,29H,5-6H2,1-2H3,(H2,28,30)/t8-,13?/m1/s1.

What are the key properties of 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?

7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 511.48 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 168976396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).