2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

C21H22F2N4O3 — CID 90421098

IUPAC2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
SMILESCn1cc(-c2ccnc(CC(N)=O)c2)c2oc(CN3CCCC(F)(F)C3)cc2c1=O
InChIInChI=1S/C21H22F2N4O3/c1-26-11-17(13-3-5-25-14(7-13)8-18(24)28)19-16(20(26)29)9-15(30-19)10-27-6-2-4-21(22,23)12-27/h3,5,7,9,11H,2,4,6,8,10,12H2,1H3,(H2,24,28)
InChIKeyGECDBMRHKCFLCQ-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.45
Rot. Bonds5

About 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (PubChem CID 90421098) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
PubChem CID90421098
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
SMILESCn1cc(-c2ccnc(CC(N)=O)c2)c2oc(CN3CCCC(F)(F)C3)cc2c1=O
InChIInChI=1S/C21H22F2N4O3/c1-26-11-17(13-3-5-25-14(7-13)8-18(24)28)19-16(20(26)29)9-15(30-19)10-27-6-2-4-21(22,23)12-27/h3,5,7,9,11H,2,4,6,8,10,12H2,1H3,(H2,24,28)
InChIKeyGECDBMRHKCFLCQ-UHFFFAOYSA-N
XLogP2.45
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (CID 90421098) is 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is Cn1cc(-c2ccnc(CC(N)=O)c2)c2oc(CN3CCCC(F)(F)C3)cc2c1=O.
What is the InChIKey of 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
The InChIKey is GECDBMRHKCFLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-26-11-17(13-3-5-25-14(7-13)8-18(24)28)19-16(20(26)29)9-15(30-19)10-27-6-2-4-21(22,23)12-27/h3,5,7,9,11H,2,4,6,8,10,12H2,1H3,(H2,24,28).
What are the key properties of 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?
2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide has a molecular weight of 416.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3,3-difluoropiperidin-1-yl)methyl]-5-methyl-4-oxofuro[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 90421098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).