1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one

C29H26FN3O3S — CID 58474465

IUPAC1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5=O)nc4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C29H26FN3O3S/c30-23-14-19(13-22(34)12-18-3-4-18)5-8-25(23)36-26-9-10-31-24-15-27(37-29(24)26)20-6-7-21(32-16-20)17-33-11-1-2-28(33)35/h5-10,14-16,18H,1-4,11-13,17H2
InChIKeySIXNICGBKUXMPA-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.32
Rot. Bonds9

About 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one

1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one (PubChem CID 58474465) has the molecular formula C29H26FN3O3S and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one
PubChem CID58474465
Molecular FormulaC29H26FN3O3S
Molecular Weight515.61 g/mol
Exact Mass515.17
IUPAC Name1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5=O)nc4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C29H26FN3O3S/c30-23-14-19(13-22(34)12-18-3-4-18)5-8-25(23)36-26-9-10-31-24-15-27(37-29(24)26)20-6-7-21(32-16-20)17-33-11-1-2-28(33)35/h5-10,14-16,18H,1-4,11-13,17H2
InChIKeySIXNICGBKUXMPA-UHFFFAOYSA-N
XLogP6.32
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate
CID 161157597
(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one
CID 58474896
1-cyclopropyl-3-[3-fluoro-4-[2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 158339736
1-cyclopropyl-3-[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;sulfur dioxide
CID 123194909
1-cyclopropyl-3-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]propan-2-one
CID 58474550
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474608
cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 123318324
1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione
CID 146784906
1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 58474304
1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride
CID 123912145
5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid
CID 58474411
1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one
CID 58207650

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one (CID 58474465) is 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5=O)nc4)sc23)c(F)c1)CC1CC1.
What is the InChIKey of 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one?
The InChIKey is SIXNICGBKUXMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3S/c30-23-14-19(13-22(34)12-18-3-4-18)5-8-25(23)36-26-9-10-31-24-15-27(37-29(24)26)20-6-7-21(32-16-20)17-33-11-1-2-28(33)35/h5-10,14-16,18H,1-4,11-13,17H2.
What are the key properties of 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one?
1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one has a molecular weight of 515.61 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 58474465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).