3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one

C27H19ClF3N5O2S — CID 162014654

About 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one

3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one (PubChem CID 162014654) has the molecular formula C27H19ClF3N5O2S and a molecular weight of 570.00 g/mol. Its IUPAC name is 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one.

Molecular Properties

• Compound Name: 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one
• PubChem CID: 162014654
• Molecular Formula: C27H19ClF3N5O2S
• Molecular Weight: 570.00 g/mol
• Exact Mass: 569.09
• IUPAC Name: 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one
• SMILES: CC(CC(=O)c1cnn2cc(-c3cccnc3)ccc12)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C27H19ClF3N5O2S/c1-15(7-23(37)19-11-35-36-14-17(4-5-22(19)36)16-3-2-6-32-10-16)26-34-13-25(39-26)24(38)9-18-8-20(27(29,30)31)21(28)12-33-18/h2-6,8,10-15H,7,9H2,1H3
• InChIKey: HIOQKPGFRBFKDY-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 90.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.00
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one?

The IUPAC name of 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one (CID 162014654) is 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one.

What is the SMILES notation for 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one?

The canonical SMILES for 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one is CC(CC(=O)c1cnn2cc(-c3cccnc3)ccc12)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one?

The InChIKey is HIOQKPGFRBFKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O2S/c1-15(7-23(37)19-11-35-36-14-17(4-5-22(19)36)16-3-2-6-32-10-16)26-34-13-25(39-26)24(38)9-18-8-20(27(29,30)31)21(28)12-33-18/h2-6,8,10-15H,7,9H2,1H3.

What are the key properties of 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one?

3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one has a molecular weight of 570.00 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(6-pyridin-3-ylpyrazolo[1,5-a]pyridin-3-yl)butan-1-one is sourced from PubChem (CID 162014654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).