1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

C22H20ClF2N7OS — CID 158923031

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (PubChem CID 158923031) has the molecular formula C22H20ClF2N7OS and a molecular weight of 503.97 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
• PubChem CID: 158923031
• Molecular Formula: C22H20ClF2N7OS
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.11
• IUPAC Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
• SMILES: Cc1nc2c(N3CCC(F)(F)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
• InChI: InChI=1S/C22H20ClF2N7OS/c1-13-30-18-19(31-6-2-22(24,25)3-7-31)15(12-27-21(18)34-13)10-16(33)8-14-9-17(23)20(26-11-14)32-28-4-5-29-32/h4-5,9,11-12H,2-3,6-8,10H2,1H3
• InChIKey: JIBRWBNSYJRMNR-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 89.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?

The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (CID 158923031) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.

What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?

The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is Cc1nc2c(N3CCC(F)(F)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(Cl)c3)cnc2s1.

What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?

The InChIKey is JIBRWBNSYJRMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N7OS/c1-13-30-18-19(31-6-2-22(24,25)3-7-31)15(12-27-21(18)34-13)10-16(33)8-14-9-17(23)20(26-11-14)32-28-4-5-29-32/h4-5,9,11-12H,2-3,6-8,10H2,1H3.

What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one has a molecular weight of 503.97 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 158923031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).