N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

C28H21F2N5O3S — CID 58790191

IUPACN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)c1
InChIInChI=1S/C28H21F2N5O3S/c1-34-14-22(32-15-34)25-13-21-26(39-25)24(8-10-31-21)38-23-7-4-17(12-20(23)30)33-27(36)19-9-11-35(28(19)37)18-5-2-16(29)3-6-18/h2-8,10,12-15,19H,9,11H2,1H3,(H,33,36)
InChIKeyFKTRQCMKRQQIDQ-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.76
Rot. Bonds6

About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 58790191) has the molecular formula C28H21F2N5O3S and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID58790191
Molecular FormulaC28H21F2N5O3S
Molecular Weight545.57 g/mol
Exact Mass545.13
IUPAC NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)c1
InChIInChI=1S/C28H21F2N5O3S/c1-34-14-22(32-15-34)25-13-21-26(39-25)24(8-10-31-21)38-23-7-4-17(12-20(23)30)33-27(36)19-9-11-35(28(19)37)18-5-2-16(29)3-6-18/h2-8,10,12-15,19H,9,11H2,1H3,(H,33,36)
InChIKeyFKTRQCMKRQQIDQ-UHFFFAOYSA-N
XLogP5.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 58790191) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)c1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is FKTRQCMKRQQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N5O3S/c1-34-14-22(32-15-34)25-13-21-26(39-25)24(8-10-31-21)38-23-7-4-17(12-20(23)30)33-27(36)19-9-11-35(28(19)37)18-5-2-16(29)3-6-18/h2-8,10,12-15,19H,9,11H2,1H3,(H,33,36).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 545.57 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 58790191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).