(3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C26H23F4N3O3 — CID 170429800

About (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

(3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 170429800) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• PubChem CID: 170429800
• Molecular Formula: C26H23F4N3O3
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.17
• IUPAC Name: (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• SMILES: C[C@H]1OCc2c1c(N)nc1cc(F)c(C(=O)N(C3CCC3)[C@@H]3COc4cc(C(F)(F)F)ccc43)cc21
• InChI: InChI=1S/C26H23F4N3O3/c1-12-23-18(10-35-12)16-8-17(19(27)9-20(16)32-24(23)31)25(34)33(14-3-2-4-14)21-11-36-22-7-13(26(28,29)30)5-6-15(21)22/h5-9,12,14,21H,2-4,10-11H2,1H3,(H2,31,32)/t12-,21-/m1/s1
• InChIKey: RWQYIBNKZALIHK-XUSGNXJCSA-N
• XLogP: 5.69
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The IUPAC name of (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 170429800) is (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

What is the SMILES notation for (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The canonical SMILES for (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is C[C@H]1OCc2c1c(N)nc1cc(F)c(C(=O)N(C3CCC3)[C@@H]3COc4cc(C(F)(F)F)ccc43)cc21.

What is the InChIKey of (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The InChIKey is RWQYIBNKZALIHK-XUSGNXJCSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c1-12-23-18(10-35-12)16-8-17(19(27)9-20(16)32-24(23)31)25(34)33(14-3-2-4-14)21-11-36-22-7-13(26(28,29)30)5-6-15(21)22/h5-9,12,14,21H,2-4,10-11H2,1H3,(H2,31,32)/t12-,21-/m1/s1.

What are the key properties of (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

(3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 501.48 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-amino-N-cyclobutyl-7-fluoro-3-methyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 170429800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).