[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol

C21H21F3N8O3S — CID 90183853

About [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol

[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol (PubChem CID 90183853) has the molecular formula C21H21F3N8O3S and a molecular weight of 522.51 g/mol. Its IUPAC name is [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol.

Molecular Properties

• Compound Name: [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol
• PubChem CID: 90183853
• Molecular Formula: C21H21F3N8O3S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.14
• IUPAC Name: [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol
• SMILES: CC(CC(F)(F)F)n1c(CO)nc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
• InChI: InChI=1S/C21H21F3N8O3S/c1-12(7-21(22,23)24)32-16-6-18(26-9-15(16)28-19(32)11-33)29-17-4-5-25-20(30-17)13-8-27-31(10-13)36(34,35)14-2-3-14/h4-6,8-10,12,14,33H,2-3,7,11H2,1H3,(H,25,26,29,30)
• InChIKey: CPPQFKBOIPEQBG-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 140.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol?

The IUPAC name of [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol (CID 90183853) is [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol.

What is the SMILES notation for [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol?

The canonical SMILES for [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol is CC(CC(F)(F)F)n1c(CO)nc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21.

What is the InChIKey of [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol?

The InChIKey is CPPQFKBOIPEQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O3S/c1-12(7-21(22,23)24)32-16-6-18(26-9-15(16)28-19(32)11-33)29-17-4-5-25-20(30-17)13-8-27-31(10-13)36(34,35)14-2-3-14/h4-6,8-10,12,14,33H,2-3,7,11H2,1H3,(H,25,26,29,30).

What are the key properties of [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol?

[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol has a molecular weight of 522.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(4,4,4-trifluorobutan-2-yl)imidazo[4,5-c]pyridin-2-yl]methanol is sourced from PubChem (CID 90183853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).