(1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol

C21H21F3N8O3S — CID 118661660

About (1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol

(1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol (PubChem CID 118661660) has the molecular formula C21H21F3N8O3S and a molecular weight of 522.51 g/mol. Its IUPAC name is (1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol
• PubChem CID: 118661660
• Molecular Formula: C21H21F3N8O3S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.14
• IUPAC Name: (1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol
• SMILES: CC(n1c([C@@H](C)O)nc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21)C(F)(F)F
• InChI: InChI=1S/C21H21F3N8O3S/c1-11(33)20-28-15-9-26-18(7-16(15)32(20)12(2)21(22,23)24)29-17-5-6-25-19(30-17)13-8-27-31(10-13)36(34,35)14-3-4-14/h5-12,14,33H,3-4H2,1-2H3,(H,25,26,29,30)/t11-,12?/m1/s1
• InChIKey: CFUQSZBQCAVYSH-JHJMLUEUSA-N
• XLogP: 3.35
• TPSA: 140.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol (CID 118661660) is (1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol.

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

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

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

The InChIKey is CFUQSZBQCAVYSH-JHJMLUEUSA-N. The full InChI is InChI=1S/C21H21F3N8O3S/c1-11(33)20-28-15-9-26-18(7-16(15)32(20)12(2)21(22,23)24)29-17-5-6-25-19(30-17)13-8-27-31(10-13)36(34,35)14-3-4-14/h5-12,14,33H,3-4H2,1-2H3,(H,25,26,29,30)/t11-,12?/m1/s1.

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

(1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol has a molecular weight of 522.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-2-yl]ethanol is sourced from PubChem (CID 118661660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).