5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one

C35H33FN6O4S — CID 169134698

About 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one

5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one (PubChem CID 169134698) has the molecular formula C35H33FN6O4S and a molecular weight of 652.75 g/mol. Its IUPAC name is 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one
• PubChem CID: 169134698
• Molecular Formula: C35H33FN6O4S
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.23
• IUPAC Name: 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one
• SMILES: C=CC(=O)N1CCC(n2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OCC3CCNC(=O)C3)ccc2=O)C1
• InChI: InChI=1S/C35H33FN6O4S/c1-3-30(44)41-12-9-25(19-41)42-18-22(4-7-31(42)45)34-32(35-27(10-13-47-35)33(39-34)23-16-38-40(2)17-23)26-6-5-24(36)15-28(26)46-20-21-8-11-37-29(43)14-21/h3-7,10,13,15-18,21,25H,1,8-9,11-12,14,19-20H2,2H3,(H,37,43)
• InChIKey: MCGXNAGCWSMHNF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one?

The IUPAC name of 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one (CID 169134698) is 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one.

What is the SMILES notation for 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one?

The canonical SMILES for 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one is C=CC(=O)N1CCC(n2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OCC3CCNC(=O)C3)ccc2=O)C1.

What is the InChIKey of 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one?

The InChIKey is MCGXNAGCWSMHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O4S/c1-3-30(44)41-12-9-25(19-41)42-18-22(4-7-31(42)45)34-32(35-27(10-13-47-35)33(39-34)23-16-38-40(2)17-23)26-6-5-24(36)15-28(26)46-20-21-8-11-37-29(43)14-21/h3-7,10,13,15-18,21,25H,1,8-9,11-12,14,19-20H2,2H3,(H,37,43).

What are the key properties of 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one?

5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one has a molecular weight of 652.75 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-fluoro-2-[(2-oxopiperidin-4-yl)methoxy]phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyridin-2-one is sourced from PubChem (CID 169134698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).