N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide

C23H27N5O6S — CID 172841739

About N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide

N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide (PubChem CID 172841739) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide
• PubChem CID: 172841739
• Molecular Formula: C23H27N5O6S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide
• SMILES: CO[C@@]1(c2cc(OCC3CS(=O)(=O)C3)cc(-n3nc(C)c4cnc(NC(C)=O)cc43)n2)CCOC1
• InChI: InChI=1S/C23H27N5O6S/c1-14-18-9-24-21(25-15(2)29)8-19(18)28(27-14)22-7-17(34-10-16-11-35(30,31)12-16)6-20(26-22)23(32-3)4-5-33-13-23/h6-9,16H,4-5,10-13H2,1-3H3,(H,24,25,29)/t23-/m0/s1
• InChIKey: WWPJBBHALAAQRO-QHCPKHFHSA-N
• XLogP: 1.77
• TPSA: 134.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide?

The IUPAC name of N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide (CID 172841739) is N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide.

What is the SMILES notation for N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide?

The canonical SMILES for N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide is CO[C@@]1(c2cc(OCC3CS(=O)(=O)C3)cc(-n3nc(C)c4cnc(NC(C)=O)cc43)n2)CCOC1.

What is the InChIKey of N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide?

The InChIKey is WWPJBBHALAAQRO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-14-18-9-24-21(25-15(2)29)8-19(18)28(27-14)22-7-17(34-10-16-11-35(30,31)12-16)6-20(26-22)23(32-3)4-5-33-13-23/h6-9,16H,4-5,10-13H2,1-3H3,(H,24,25,29)/t23-/m0/s1.

What are the key properties of N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide?

N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide has a molecular weight of 501.57 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 172841739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).