(3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide

C29H23F5N4O5S — CID 166033915

About (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide

(3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 166033915) has the molecular formula C29H23F5N4O5S and a molecular weight of 634.58 g/mol. Its IUPAC name is (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 166033915
• Molecular Formula: C29H23F5N4O5S
• Molecular Weight: 634.58 g/mol
• Exact Mass: 634.13
• IUPAC Name: (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: Cc1nc2c(OC3CC3)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@]4(F)C(N)=O)C(F)(F)F)cc2s1
• InChI: InChI=1S/C29H23F5N4O5S/c1-13-37-23-19(43-17-6-7-17)8-15(9-20(23)44-13)25(39)36-11-28(41,29(32,33)34)21-10-18-24(42-12-27(18,31)26(35)40)22(38-21)14-2-4-16(30)5-3-14/h2-5,8-10,17,41H,6-7,11-12H2,1H3,(H2,35,40)(H,36,39)/t27-,28+/m1/s1
• InChIKey: BQZULQXWMHHACZ-IZLXSDGUSA-N
• XLogP: 4.57
• TPSA: 136.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.58
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (CID 166033915) is (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is Cc1nc2c(OC3CC3)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@]4(F)C(N)=O)C(F)(F)F)cc2s1.

What is the InChIKey of (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is BQZULQXWMHHACZ-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H23F5N4O5S/c1-13-37-23-19(43-17-6-7-17)8-15(9-20(23)44-13)25(39)36-11-28(41,29(32,33)34)21-10-18-24(42-12-27(18,31)26(35)40)22(38-21)14-2-4-16(30)5-3-14/h2-5,8-10,17,41H,6-7,11-12H2,1H3,(H2,35,40)(H,36,39)/t27-,28+/m1/s1.

What are the key properties of (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide?

(3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 634.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(2S)-3-[(4-cyclopropyloxy-2-methyl-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-fluoro-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 166033915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).