3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol

C18H18F2N8O — CID 122630898

About 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol

3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol (PubChem CID 122630898) has the molecular formula C18H18F2N8O and a molecular weight of 400.39 g/mol. Its IUPAC name is 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol.

Molecular Properties

• Compound Name: 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol
• PubChem CID: 122630898
• Molecular Formula: C18H18F2N8O
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.16
• IUPAC Name: 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol
• SMILES: Cn1nccc1Nc1nccc(-c2ccn3c(CC(O)C(C)(F)F)nnc3c2)n1
• InChI: InChI=1S/C18H18F2N8O/c1-18(19,20)13(29)10-16-26-25-15-9-11(5-8-28(15)16)12-3-6-21-17(23-12)24-14-4-7-22-27(14)2/h3-9,13,29H,10H2,1-2H3,(H,21,23,24)
• InChIKey: UTCLIIBGWTYGAE-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 106.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol?

The IUPAC name of 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol (CID 122630898) is 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol.

What is the SMILES notation for 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol?

The canonical SMILES for 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol is Cn1nccc1Nc1nccc(-c2ccn3c(CC(O)C(C)(F)F)nnc3c2)n1.

What is the InChIKey of 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol?

The InChIKey is UTCLIIBGWTYGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N8O/c1-18(19,20)13(29)10-16-26-25-15-9-11(5-8-28(15)16)12-3-6-21-17(23-12)24-14-4-7-22-27(14)2/h3-9,13,29H,10H2,1-2H3,(H,21,23,24).

What are the key properties of 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol?

3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol has a molecular weight of 400.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol is sourced from PubChem (CID 122630898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).