[6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone

C21H23F2N3O2S — CID 50899018

IUPAC[6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CCN4CCC(F)(F)CC4)c3s2)cn1
InChIInChI=1S/C21H23F2N3O2S/c1-14-11-16-12-17(19(27)15-3-4-18(28-2)24-13-15)29-20(16)26(14)10-9-25-7-5-21(22,23)6-8-25/h3-4,11-13H,5-10H2,1-2H3
InChIKeyWJCRXQJMFNYRQG-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.38
Rot. Bonds6

About [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone

[6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 50899018) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID50899018
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CCN4CCC(F)(F)CC4)c3s2)cn1
InChIInChI=1S/C21H23F2N3O2S/c1-14-11-16-12-17(19(27)15-3-4-18(28-2)24-13-15)29-20(16)26(14)10-9-25-7-5-21(22,23)6-8-25/h3-4,11-13H,5-10H2,1-2H3
InChIKeyWJCRXQJMFNYRQG-UHFFFAOYSA-N
XLogP4.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone (CID 50899018) is [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(C(=O)c2cc3cc(C)n(CCN4CCC(F)(F)CC4)c3s2)cn1.
What is the InChIKey of [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is WJCRXQJMFNYRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-14-11-16-12-17(19(27)15-3-4-18(28-2)24-13-15)29-20(16)26(14)10-9-25-7-5-21(22,23)6-8-25/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone?
[6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 419.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylthieno[2,3-b]pyrrol-2-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 50899018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).