1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H25FN4O3 — CID 130247407

About 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130247407) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 130247407
• Molecular Formula: C27H25FN4O3
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.19
• IUPAC Name: 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)c32)C1
• InChI: InChI=1S/C27H25FN4O3/c1-4-24(33)31-13-12-19(16-31)32-27-17(2)14-29-15-21(27)26(30-32)18-8-10-20(11-9-18)35-23-7-5-6-22(34-3)25(23)28/h4-11,14-15,19H,1,12-13,16H2,2-3H3/t19-/m1/s1
• InChIKey: CMPFDAJTBOPCNS-LJQANCHMSA-N
• XLogP: 5.31
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130247407) is 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)c32)C1.

What is the InChIKey of 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is CMPFDAJTBOPCNS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-4-24(33)31-13-12-19(16-31)32-27-17(2)14-29-15-21(27)26(30-32)18-8-10-20(11-9-18)35-23-7-5-6-22(34-3)25(23)28/h4-11,14-15,19H,1,12-13,16H2,2-3H3/t19-/m1/s1.

What are the key properties of 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 472.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).