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

C30H25F5N4O5S — CID 164911525

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

(3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164911525) has the molecular formula C30H25F5N4O5S and a molecular weight of 648.61 g/mol. Its IUPAC name is (3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 164911525
• Molecular Formula: C30H25F5N4O5S
• Molecular Weight: 648.61 g/mol
• Exact Mass: 648.15
• IUPAC Name: (3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(CF)C(N)=O)C(F)(F)F)cc2sc(C3CC3)nc12
• InChI: InChI=1S/C30H25F5N4O5S/c1-43-19-8-16(9-20-23(19)39-26(45-20)15-2-3-15)25(40)37-12-29(42,30(33,34)35)21-10-18-24(44-13-28(18,11-31)27(36)41)22(38-21)14-4-6-17(32)7-5-14/h4-10,15,42H,2-3,11-13H2,1H3,(H2,36,41)(H,37,40)/t28-,29-/m0/s1
• InChIKey: OJCYGTOWQVRWLX-VMPREFPWSA-N
• XLogP: 4.65
• TPSA: 136.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164911525) is (3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for (3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(CF)C(N)=O)C(F)(F)F)cc2sc(C3CC3)nc12.

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

The InChIKey is OJCYGTOWQVRWLX-VMPREFPWSA-N. The full InChI is InChI=1S/C30H25F5N4O5S/c1-43-19-8-16(9-20-23(19)39-26(45-20)15-2-3-15)25(40)37-12-29(42,30(33,34)35)21-10-18-24(44-13-28(18,11-31)27(36)41)22(38-21)14-4-6-17(32)7-5-14/h4-10,15,42H,2-3,11-13H2,1H3,(H2,36,41)(H,37,40)/t28-,29-/m0/s1.

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

(3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 648.61 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164911525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).