3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine

C21H25F2N5O3S — CID 162358961

About 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine

3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine (PubChem CID 162358961) has the molecular formula C21H25F2N5O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine.

Molecular Properties

• Compound Name: 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
• PubChem CID: 162358961
• Molecular Formula: C21H25F2N5O3S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.16
• IUPAC Name: 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
• SMILES: CC(C)n1nc(-c2ccnc(OC(F)F)c2)c2ncc(C=O)cc21.CNC1(C)CS(=O)C1
• InChI: InChI=1S/C16H14F2N4O2.C5H11NOS/c1-9(2)22-12-5-10(8-23)7-20-15(12)14(21-22)11-3-4-19-13(6-11)24-16(17)18;1-5(6-2)3-8(7)4-5/h3-9,16H,1-2H3;6H,3-4H2,1-2H3
• InChIKey: YYNFRXODWQWHHF-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine?

The IUPAC name of 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine (CID 162358961) is 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine.

What is the SMILES notation for 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine?

The canonical SMILES for 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine is CC(C)n1nc(-c2ccnc(OC(F)F)c2)c2ncc(C=O)cc21.CNC1(C)CS(=O)C1.

What is the InChIKey of 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine?

The InChIKey is YYNFRXODWQWHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2.C5H11NOS/c1-9(2)22-12-5-10(8-23)7-20-15(12)14(21-22)11-3-4-19-13(6-11)24-16(17)18;1-5(6-2)3-8(7)4-5/h3-9,16H,1-2H3;6H,3-4H2,1-2H3.

What are the key properties of 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine?

3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine has a molecular weight of 465.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine is sourced from PubChem (CID 162358961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).