(E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C33H34FN5O4 — CID 130247004

About (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 130247004) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 130247004
• Molecular Formula: C33H34FN5O4
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.26
• IUPAC Name: (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• SMILES: COc1cccc(Oc2ccc(-c3nn(CC4CCCN4C(=O)/C(C#N)=C/C(C)(C)C)c4c(OC)cncc34)cc2)c1F
• InChI: InChI=1S/C33H34FN5O4/c1-33(2,3)16-22(17-35)32(40)38-15-7-8-23(38)20-39-31-25(18-36-19-28(31)42-5)30(37-39)21-11-13-24(14-12-21)43-27-10-6-9-26(41-4)29(27)34/h6,9-14,16,18-19,23H,7-8,15,20H2,1-5H3/b22-16+
• InChIKey: FHKZUOAKBFYREF-CJLVFECKSA-N
• XLogP: 6.53
• TPSA: 102.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 130247004) is (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

What is the SMILES notation for (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

The canonical SMILES for (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is COc1cccc(Oc2ccc(-c3nn(CC4CCCN4C(=O)/C(C#N)=C/C(C)(C)C)c4c(OC)cncc34)cc2)c1F.

What is the InChIKey of (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

The InChIKey is FHKZUOAKBFYREF-CJLVFECKSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-33(2,3)16-22(17-35)32(40)38-15-7-8-23(38)20-39-31-25(18-36-19-28(31)42-5)30(37-39)21-11-13-24(14-12-21)43-27-10-6-9-26(41-4)29(27)34/h6,9-14,16,18-19,23H,7-8,15,20H2,1-5H3/b22-16+.

What are the key properties of (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

(E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 583.66 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 130247004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).