5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride

C42H35ClF10N6O7S2 — CID 172975284

About 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride

5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride (PubChem CID 172975284) has the molecular formula C42H35ClF10N6O7S2 and a molecular weight of 1025.34 g/mol. Its IUPAC name is 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride
• PubChem CID: 172975284
• Molecular Formula: C42H35ClF10N6O7S2
• Molecular Weight: 1025.34 g/mol
• Exact Mass: 1024.15
• IUPAC Name: 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride
• SMILES: Cl.NO.O=C(Cn1cc(/C=N/O)c2scc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1.O=Cc1cn(CC(=O)N2CCC(F)C2)c(=O)c2c(-c3ccc(F)c(C(F)(F)F)c3)csc12
• InChI: InChI=1S/C21H16F5N3O3S.C21H15F5N2O3S.ClH.H3NO/c22-13-3-4-28(8-13)17(30)9-29-7-12(6-27-32)19-18(20(29)31)14(10-33-19)11-1-2-16(23)15(5-11)21(24,25)26;22-13-3-4-27(7-13)17(30)8-28-6-12(9-29)19-18(20(28)31)14(10-32-19)11-1-2-16(23)15(5-11)21(24,25)26;;1-2/h1-2,5-7,10,13,32H,3-4,8-9H2;1-2,5-6,9-10,13H,3-4,7-8H2;1H;2H,1H2/b27-6+
• InChIKey: PTRUIBSTXLMNPM-MYPQTEBVSA-N
• XLogP: 8.29
• TPSA: 180.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.34
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride?

The IUPAC name of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride (CID 172975284) is 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride.

What is the SMILES notation for 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride?

The canonical SMILES for 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride is Cl.NO.O=C(Cn1cc(/C=N/O)c2scc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1.O=Cc1cn(CC(=O)N2CCC(F)C2)c(=O)c2c(-c3ccc(F)c(C(F)(F)F)c3)csc12.

What is the InChIKey of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride?

The InChIKey is PTRUIBSTXLMNPM-MYPQTEBVSA-N. The full InChI is InChI=1S/C21H16F5N3O3S.C21H15F5N2O3S.ClH.H3NO/c22-13-3-4-28(8-13)17(30)9-29-7-12(6-27-32)19-18(20(29)31)14(10-33-19)11-1-2-16(23)15(5-11)21(24,25)26;22-13-3-4-27(7-13)17(30)8-28-6-12(9-29)19-18(20(28)31)14(10-32-19)11-1-2-16(23)15(5-11)21(24,25)26;;1-2/h1-2,5-7,10,13,32H,3-4,8-9H2;1-2,5-6,9-10,13H,3-4,7-8H2;1H;2H,1H2/b27-6+;;;.

What are the key properties of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride?

5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride has a molecular weight of 1025.34 g/mol, XLogP of 8.29, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-[(E)-hydroxyiminomethyl]thieno[3,2-c]pyridin-4-one;5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxothieno[3,2-c]pyridine-7-carbaldehyde;hydroxylamine;hydrochloride is sourced from PubChem (CID 172975284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).