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

C29H26FN3O3S — CID 58207633

IUPAC1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5=O)cn4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C29H26FN3O3S/c30-22-14-19(13-21(34)12-18-3-4-18)6-8-25(22)36-26-9-10-31-24-15-27(37-29(24)26)23-7-5-20(16-32-23)17-33-11-1-2-28(33)35/h5-10,14-16,18H,1-4,11-13,17H2
InChIKeyUPIZMCNOFCUMNH-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.32
Rot. Bonds9

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

1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one (PubChem CID 58207633) has the molecular formula C29H26FN3O3S and a molecular weight of 515.61 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]pyrrolidin-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]pyrrolidin-2-one
PubChem CID58207633
Molecular FormulaC29H26FN3O3S
Molecular Weight515.61 g/mol
Exact Mass515.17
IUPAC Name1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5=O)cn4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C29H26FN3O3S/c30-22-14-19(13-21(34)12-18-3-4-18)6-8-25(22)36-26-9-10-31-24-15-27(37-29(24)26)23-7-5-20(16-32-23)17-33-11-1-2-28(33)35/h5-10,14-16,18H,1-4,11-13,17H2
InChIKeyUPIZMCNOFCUMNH-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

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Related Compounds

3-(3-Fluoro-4-{[2-(pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709
3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
3-(3-fluoro-4-{[2-(1-methyl-1H-pyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901714
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86290276
N,N-diethyl-7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290418
4-ethoxy-N-[3-fluoro-4-[2-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 172446964
1-N'-[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 16041237
N1-(3-Fluoro-4-(2-(pyridin-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-N3-phenylmalonamide
CID 16041415
N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 16717869
N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 16717918
2-[3-fluoro-4-[2-(3-hydroxypyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methylacetamide
CID 18456581
N-[3-fluoro-4-[2-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-phenylacetamide
CID 24983258

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]pyrrolidin-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]pyrrolidin-2-one (CID 58207633) is 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5=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]pyrrolidin-2-one?
The InChIKey is UPIZMCNOFCUMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3S/c30-22-14-19(13-21(34)12-18-3-4-18)6-8-25(22)36-26-9-10-31-24-15-27(37-29(24)26)23-7-5-20(16-32-23)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-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one?
1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-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-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 58207633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).