2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C21H18ClF5N6O2S — CID 171636672

About 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 171636672) has the molecular formula C21H18ClF5N6O2S and a molecular weight of 548.93 g/mol. Its IUPAC name is 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 171636672
• Molecular Formula: C21H18ClF5N6O2S
• Molecular Weight: 548.93 g/mol
• Exact Mass: 548.08
• IUPAC Name: 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• SMILES: Nc1nc(Cl)c(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4cc(F)cc(F)c34)C2)s1
• InChI: InChI=1S/C21H18ClF5N6O2S/c22-18-17(36-20(28)29-18)19(35)31-6-9(7-31)16-15-11(24)4-10(23)5-12(15)33(30-16)8-14(34)32-3-1-2-13(32)21(25,26)27/h4-5,9,13H,1-3,6-8H2,(H2,28,29)/t13-/m0/s1
• InChIKey: ADAPFRLHEUXHFJ-ZDUSSCGKSA-N
• XLogP: 3.80
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.93
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 171636672) is 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is Nc1nc(Cl)c(C(=O)N2CC(c3nn(CC(=O)N4CCC[C@H]4C(F)(F)F)c4cc(F)cc(F)c34)C2)s1.

What is the InChIKey of 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The InChIKey is ADAPFRLHEUXHFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClF5N6O2S/c22-18-17(36-20(28)29-18)19(35)31-6-9(7-31)16-15-11(24)4-10(23)5-12(15)33(30-16)8-14(34)32-3-1-2-13(32)21(25,26)27/h4-5,9,13H,1-3,6-8H2,(H2,28,29)/t13-/m0/s1.

What are the key properties of 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 548.93 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(2-amino-4-chloro-1,3-thiazole-5-carbonyl)azetidin-3-yl]-4,6-difluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171636672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).