(3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C31H23BrF4N4O5S — CID 164911144

About (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164911144) has the molecular formula C31H23BrF4N4O5S and a molecular weight of 719.51 g/mol. Its IUPAC name is (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 164911144
• Molecular Formula: C31H23BrF4N4O5S
• Molecular Weight: 719.51 g/mol
• Exact Mass: 718.05
• IUPAC Name: (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4csc5c(F)cccc45)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cc(Br)cnc12
• InChI: InChI=1S/C31H23BrF4N4O5S/c1-29(28(37)42)13-45-25-19(29)9-22(40-24(25)18-11-46-26-17(18)4-3-5-20(26)33)30(43,31(34,35)36)12-39-27(41)15-6-14-7-16(32)10-38-23(14)21(8-15)44-2/h3-11,43H,12-13H2,1-2H3,(H2,37,42)(H,39,41)/t29-,30-/m0/s1
• InChIKey: SAOMYFZLHPDAQK-KYJUHHDHSA-N
• XLogP: 5.74
• TPSA: 136.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.51
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164911144) is (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4csc5c(F)cccc45)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cc(Br)cnc12.

What is the InChIKey of (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is SAOMYFZLHPDAQK-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H23BrF4N4O5S/c1-29(28(37)42)13-45-25-19(29)9-22(40-24(25)18-11-46-26-17(18)4-3-5-20(26)33)30(43,31(34,35)36)12-39-27(41)15-6-14-7-16(32)10-38-23(14)21(8-15)44-2/h3-11,43H,12-13H2,1-2H3,(H2,37,42)(H,39,41)/t29-,30-/m0/s1.

What are the key properties of (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 719.51 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2S)-3-[(3-bromo-8-methoxyquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164911144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).