6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol

C27H23F6N3O2S — CID 164910614

About 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol

6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol (PubChem CID 164910614) has the molecular formula C27H23F6N3O2S and a molecular weight of 567.56 g/mol. Its IUPAC name is 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol.

Molecular Properties

• Compound Name: 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol
• PubChem CID: 164910614
• Molecular Formula: C27H23F6N3O2S
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.14
• IUPAC Name: 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol
• SMILES: COc1cc(CC(c2cc(NCC(F)F)c(O)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2sc(C3CC3)nc12
• InChI: InChI=1S/C27H23F6N3O2S/c1-38-20-9-13(10-21-24(20)36-26(39-21)15-2-3-15)8-17(27(31,32)33)18-11-19(34-12-22(29)30)25(37)23(35-18)14-4-6-16(28)7-5-14/h4-7,9-11,15,17,22,37H,2-3,8,12H2,1H3,(H,34,35)
• InChIKey: HTFGUKCRUAKJIU-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol?

The IUPAC name of 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol (CID 164910614) is 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol.

What is the SMILES notation for 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol?

The canonical SMILES for 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol is COc1cc(CC(c2cc(NCC(F)F)c(O)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2sc(C3CC3)nc12.

What is the InChIKey of 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol?

The InChIKey is HTFGUKCRUAKJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O2S/c1-38-20-9-13(10-21-24(20)36-26(39-21)15-2-3-15)8-17(27(31,32)33)18-11-19(34-12-22(29)30)25(37)23(35-18)14-4-6-16(28)7-5-14/h4-7,9-11,15,17,22,37H,2-3,8,12H2,1H3,(H,34,35).

What are the key properties of 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol?

6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol has a molecular weight of 567.56 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2-cyclopropyl-4-methoxy-1,3-benzothiazol-6-yl)-1,1,1-trifluoropropan-2-yl]-4-(2,2-difluoroethylamino)-2-(4-fluorophenyl)pyridin-3-ol is sourced from PubChem (CID 164910614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).