1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C29H29FN4O4 — CID 139465263

About 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139465263) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 139465263
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2c(c(-c3ccc(Oc4cccc(OC)c4F)cc3)nn2C2CCN(C(=O)C=C)C2)C1
• InChI: InChI=1S/C29H29FN4O4/c1-4-26(35)32-15-13-20(17-32)34-23-14-16-33(27(36)5-2)18-22(23)29(31-34)19-9-11-21(12-10-19)38-25-8-6-7-24(37-3)28(25)30/h4-12,20H,1-2,13-18H2,3H3
• InChIKey: WSRFLJQUROETJM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.52
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-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139465263) is 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(c(-c3ccc(Oc4cccc(OC)c4F)cc3)nn2C2CCN(C(=O)C=C)C2)C1.

What is the InChIKey of 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WSRFLJQUROETJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-4-26(35)32-15-13-20(17-32)34-23-14-16-33(27(36)5-2)18-22(23)29(31-34)19-9-11-21(12-10-19)38-25-8-6-7-24(37-3)28(25)30/h4-12,20H,1-2,13-18H2,3H3.

What are the key properties of 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 516.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).