3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C31H28ClF7N6O6 — CID 175744482

About 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175744482) has the molecular formula C31H28ClF7N6O6 and a molecular weight of 749.04 g/mol. Its IUPAC name is 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175744482
• Molecular Formula: C31H28ClF7N6O6
• Molecular Weight: 749.04 g/mol
• Exact Mass: 748.16
• IUPAC Name: 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C1CN(c2nc(C3(C(N)=O)CNC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26ClFN6O2.2C2HF3O2/c1-34(2)15-10-35(11-15)26-32-23-19(24(33-26)27(25(30)37)12-31-13-27)9-20(28)21(22(23)29)18-8-16(36)7-14-5-3-4-6-17(14)18;2*3-2(4,5)1(6)7/h3-9,15,31,36H,10-13H2,1-2H3,(H2,30,37);2*(H,6,7)
• InChIKey: VLBBOERKSOXTDO-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 182.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.04
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175744482) is 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C1CN(c2nc(C3(C(N)=O)CNC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VLBBOERKSOXTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2.2C2HF3O2/c1-34(2)15-10-35(11-15)26-32-23-19(24(33-26)27(25(30)37)12-31-13-27)9-20(28)21(22(23)29)18-8-16(36)7-14-5-3-4-6-17(14)18;2*3-2(4,5)1(6)7/h3-9,15,31,36H,10-13H2,1-2H3,(H2,30,37);2*(H,6,7).

What are the key properties of 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 749.04 g/mol, XLogP of 4.29, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175744482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).