4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C23H23FN4O — CID 118085857

IUPAC4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1cnc2c(C(=O)CN3CCCC(F)C3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C23H23FN4O/c1-15-10-20-23(26-12-15)22(21(29)14-27-9-3-4-18(24)13-27)16(2)28(20)19-7-5-17(11-25)6-8-19/h5-8,10,12,18H,3-4,9,13-14H2,1-2H3
InChIKeyGDKCFSYXQZDRDQ-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.13
Rot. Bonds4

About 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085857) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085857
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1cnc2c(C(=O)CN3CCCC(F)C3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C23H23FN4O/c1-15-10-20-23(26-12-15)22(21(29)14-27-9-3-4-18(24)13-27)16(2)28(20)19-7-5-17(11-25)6-8-19/h5-8,10,12,18H,3-4,9,13-14H2,1-2H3
InChIKeyGDKCFSYXQZDRDQ-UHFFFAOYSA-N
XLogP4.13
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085857) is 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1cnc2c(C(=O)CN3CCCC(F)C3)c(C)n(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is GDKCFSYXQZDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-15-10-20-23(26-12-15)22(21(29)14-27-9-3-4-18(24)13-27)16(2)28(20)19-7-5-17(11-25)6-8-19/h5-8,10,12,18H,3-4,9,13-14H2,1-2H3.
What are the key properties of 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 390.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-fluoropiperidin-1-yl)acetyl]-2,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).