(6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine

C20H25ClN6O2S — CID 118720878

About (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine

(6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine (PubChem CID 118720878) has the molecular formula C20H25ClN6O2S and a molecular weight of 452.00 g/mol. Its IUPAC name is (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine.

Molecular Properties

• Compound Name: (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine
• PubChem CID: 118720878
• Molecular Formula: C20H25ClN6O2S
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.16
• IUPAC Name: (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine
• SMILES: [2H]C1([2H])c2c(C3CCN(S(C)(=O)=O)CC3)cnn2C[C@@]([2H])(C)N1c1cc(Cl)nc2[nH]ccc12
• InChI: InChI=1S/C20H25ClN6O2S/c1-13-11-27-18(12-26(13)17-9-19(21)24-20-15(17)3-6-22-20)16(10-23-27)14-4-7-25(8-5-14)30(2,28)29/h3,6,9-10,13-14H,4-5,7-8,11-12H2,1-2H3,(H,22,24)/t13-/m1/s1/i12D2,13D
• InChIKey: WJVYZVMUDBIEES-RVRVDHSDSA-N
• XLogP: 2.96
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine?

The IUPAC name of (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine (CID 118720878) is (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine.

What is the SMILES notation for (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine?

The canonical SMILES for (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine is [2H]C1([2H])c2c(C3CCN(S(C)(=O)=O)CC3)cnn2C[C@@]([2H])(C)N1c1cc(Cl)nc2[nH]ccc12.

What is the InChIKey of (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine?

The InChIKey is WJVYZVMUDBIEES-RVRVDHSDSA-N. The full InChI is InChI=1S/C20H25ClN6O2S/c1-13-11-27-18(12-26(13)17-9-19(21)24-20-15(17)3-6-22-20)16(10-23-27)14-4-7-25(8-5-14)30(2,28)29/h3,6,9-10,13-14H,4-5,7-8,11-12H2,1-2H3,(H,22,24)/t13-/m1/s1/i12D2,13D.

What are the key properties of (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine?

(6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine has a molecular weight of 452.00 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4,4,6-trideuterio-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-7H-pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 118720878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).