4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine

C22H25ClF2N4O2S — CID 148851004

About 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine

4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 148851004) has the molecular formula C22H25ClF2N4O2S and a molecular weight of 482.98 g/mol. Its IUPAC name is 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
• PubChem CID: 148851004
• Molecular Formula: C22H25ClF2N4O2S
• Molecular Weight: 482.98 g/mol
• Exact Mass: 482.14
• IUPAC Name: 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
• SMILES: COc1cc(-c2csc(NC(C)C)n2)nc2c(Cl)c(OCC3CC(F)(F)CN3C)ccc12
• InChI: InChI=1S/C22H25ClF2N4O2S/c1-12(2)26-21-28-16(10-32-21)15-7-18(30-4)14-5-6-17(19(23)20(14)27-15)31-9-13-8-22(24,25)11-29(13)3/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,26,28)
• InChIKey: OXLCBTBEQFOOCI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.98
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?

The IUPAC name of 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine (CID 148851004) is 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?

The canonical SMILES for 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine is COc1cc(-c2csc(NC(C)C)n2)nc2c(Cl)c(OCC3CC(F)(F)CN3C)ccc12.

What is the InChIKey of 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?

The InChIKey is OXLCBTBEQFOOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N4O2S/c1-12(2)26-21-28-16(10-32-21)15-7-18(30-4)14-5-6-17(19(23)20(14)27-15)31-9-13-8-22(24,25)11-29(13)3/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,26,28).

What are the key properties of 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?

4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 482.98 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-chloro-7-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-4-methoxyquinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 148851004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).