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

C28H27FN4O3S — CID 58474593

IUPAC1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4cnn(CCN5CCCC5=O)c4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C28H27FN4O3S/c29-22-14-19(13-21(34)12-18-3-4-18)5-6-24(22)36-25-7-8-30-23-15-26(37-28(23)25)20-16-31-33(17-20)11-10-32-9-1-2-27(32)35/h5-8,14-18H,1-4,9-13H2
InChIKeyIGEJIXXGPKHBST-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.63
Rot. Bonds10

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

1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 58474593) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
PubChem CID58474593
Molecular FormulaC28H27FN4O3S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC Name1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4cnn(CCN5CCCC5=O)c4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C28H27FN4O3S/c29-22-14-19(13-21(34)12-18-3-4-18)5-6-24(22)36-25-7-8-30-23-15-26(37-28(23)25)20-16-31-33(17-20)11-10-32-9-1-2-27(32)35/h5-8,14-18H,1-4,9-13H2
InChIKeyIGEJIXXGPKHBST-UHFFFAOYSA-N
XLogP5.63
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one (CID 58474593) is 1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4cnn(CCN5CCCC5=O)c4)sc23)c(F)c1)CC1CC1.
What is the InChIKey of 1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is IGEJIXXGPKHBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c29-22-14-19(13-21(34)12-18-3-4-18)5-6-24(22)36-25-7-8-30-23-15-26(37-28(23)25)20-16-31-33(17-20)11-10-32-9-1-2-27(32)35/h5-8,14-18H,1-4,9-13H2.
What are the key properties of 1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one?
1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 518.61 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 58474593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).