1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid

C21H27F2N3O2 — CID 175186567

IUPAC1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cccnc2n1C(C)C1CCC(CN2CC(F)(F)C2)CC1
InChIInChI=1S/C21H27F2N3O2/c1-13(16-7-5-15(6-8-16)10-25-11-21(22,23)12-25)26-14(2)18(20(27)28)17-4-3-9-24-19(17)26/h3-4,9,13,15-16H,5-8,10-12H2,1-2H3,(H,27,28)
InChIKeyUHVZXXAGRUSXTO-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.36
Rot. Bonds5

About 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid

1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 175186567) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID175186567
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cccnc2n1C(C)C1CCC(CN2CC(F)(F)C2)CC1
InChIInChI=1S/C21H27F2N3O2/c1-13(16-7-5-15(6-8-16)10-25-11-21(22,23)12-25)26-14(2)18(20(27)28)17-4-3-9-24-19(17)26/h3-4,9,13,15-16H,5-8,10-12H2,1-2H3,(H,27,28)
InChIKeyUHVZXXAGRUSXTO-UHFFFAOYSA-N
XLogP4.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 175186567) is 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid is Cc1c(C(=O)O)c2cccnc2n1C(C)C1CCC(CN2CC(F)(F)C2)CC1.
What is the InChIKey of 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is UHVZXXAGRUSXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-13(16-7-5-15(6-8-16)10-25-11-21(22,23)12-25)26-14(2)18(20(27)28)17-4-3-9-24-19(17)26/h3-4,9,13,15-16H,5-8,10-12H2,1-2H3,(H,27,28).
What are the key properties of 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 391.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(3,3-difluoroazetidin-1-yl)methyl]cyclohexyl]ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 175186567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).