3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C23H25F2N5O5S — CID 166854542

About 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 166854542) has the molecular formula C23H25F2N5O5S and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• PubChem CID: 166854542
• Molecular Formula: C23H25F2N5O5S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.15
• IUPAC Name: 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• SMILES: C[C@]1(NC(=O)c2cnc3c(-c4cncc(OC(F)F)c4)nn(C4CCOCC4)c3c2)CCS(=O)(=O)C1
• InChI: InChI=1S/C23H25F2N5O5S/c1-23(4-7-36(32,33)13-23)28-21(31)15-9-18-20(27-11-15)19(29-30(18)16-2-5-34-6-3-16)14-8-17(12-26-10-14)35-22(24)25/h8-12,16,22H,2-7,13H2,1H3,(H,28,31)/t23-/m0/s1
• InChIKey: DQPPRDPCIUNLMF-QHCPKHFHSA-N
• XLogP: 2.75
• TPSA: 125.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

The IUPAC name of 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 166854542) is 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cnc3c(-c4cncc(OC(F)F)c4)nn(C4CCOCC4)c3c2)CCS(=O)(=O)C1.

What is the InChIKey of 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

The InChIKey is DQPPRDPCIUNLMF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25F2N5O5S/c1-23(4-7-36(32,33)13-23)28-21(31)15-9-18-20(27-11-15)19(29-30(18)16-2-5-34-6-3-16)14-8-17(12-26-10-14)35-22(24)25/h8-12,16,22H,2-7,13H2,1H3,(H,28,31)/t23-/m0/s1.

What are the key properties of 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 521.55 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 166854542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).