1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one

C29H26FN3O4S — CID 58474423

IUPAC1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC(O)CC5=O)cn4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C29H26FN3O4S/c30-22-11-18(10-20(34)9-17-1-2-17)4-6-25(22)37-26-7-8-31-24-13-27(38-29(24)26)23-5-3-19(14-32-23)15-33-16-21(35)12-28(33)36/h3-8,11,13-14,17,21,35H,1-2,9-10,12,15-16H2
InChIKeyFPEVACFRPRPQFG-UHFFFAOYSA-N
MW531.61 g/mol
LogP5.29
Rot. Bonds9

About 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one

1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one (PubChem CID 58474423) has the molecular formula C29H26FN3O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one
PubChem CID58474423
Molecular FormulaC29H26FN3O4S
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC Name1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC(O)CC5=O)cn4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C29H26FN3O4S/c30-22-11-18(10-20(34)9-17-1-2-17)4-6-25(22)37-26-7-8-31-24-13-27(38-29(24)26)23-5-3-19(14-32-23)15-33-16-21(35)12-28(33)36/h3-8,11,13-14,17,21,35H,1-2,9-10,12,15-16H2
InChIKeyFPEVACFRPRPQFG-UHFFFAOYSA-N
XLogP5.29
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one with MolForge

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Related Compounds

2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide
CID 18456581
2-[4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-[5-(trifluoromethyl)pyridin-2-yl]acetamide
CID 18456623
N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropanecarboxamide
CID 44229637
1-Cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone
CID 58207625
methyl N-[[6-[7-[4-[3-(3-carbamoylphenyl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 58207631
1-[[6-[7-[4-(3-Cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one
CID 58207633
N-[[6-[7-[2-fluoro-4-[3-(3-methylsulfonylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)acetamide
CID 58207635
1-(4-Dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58207636
1-Cyclopropyl-3-[4-[2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 58207637
tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate
CID 58207640
1-[3-Fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylphenyl)propan-2-one
CID 58207644
Cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
CID 58207645

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one?
The IUPAC name of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one (CID 58474423) is 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC(O)CC5=O)cn4)sc23)c(F)c1)CC1CC1.
What is the InChIKey of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one?
The InChIKey is FPEVACFRPRPQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4S/c30-22-11-18(10-20(34)9-17-1-2-17)4-6-25(22)37-26-7-8-31-24-13-27(38-29(24)26)23-5-3-19(14-32-23)15-33-16-21(35)12-28(33)36/h3-8,11,13-14,17,21,35H,1-2,9-10,12,15-16H2.
What are the key properties of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one?
1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 531.61 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 58474423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).