1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C27H25FN4O4 — CID 130247909

About 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130247909) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130247909
• Molecular Formula: C27H25FN4O4
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.19
• IUPAC Name: 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(O)c32)C1
• InChI: InChI=1S/C27H25FN4O4/c1-3-24(34)31-13-5-6-18(16-31)32-27-20(14-29-15-21(27)33)26(30-32)17-9-11-19(12-10-17)36-23-8-4-7-22(35-2)25(23)28/h3-4,7-12,14-15,18,33H,1,5-6,13,16H2,2H3
• InChIKey: XCKGSSNTZKMACK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130247909) is 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(O)c32)C1.

What is the InChIKey of 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XCKGSSNTZKMACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-3-24(34)31-13-5-6-18(16-31)32-27-20(14-29-15-21(27)33)26(30-32)17-9-11-19(12-10-17)36-23-8-4-7-22(35-2)25(23)28/h3-4,7-12,14-15,18,33H,1,5-6,13,16H2,2H3.

What are the key properties of 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 488.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-hydroxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).