3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid

C21H23F2N5O2 — CID 171358579

IUPAC3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid
SMILESCc1cnc2c(c1)c(Nc1cnccc1C(=O)O)cn2CCN1CCC(F)(F)CC1
InChIInChI=1S/C21H23F2N5O2/c1-14-10-16-18(26-17-12-24-5-2-15(17)20(29)30)13-28(19(16)25-11-14)9-8-27-6-3-21(22,23)4-7-27/h2,5,10-13,26H,3-4,6-9H2,1H3,(H,29,30)
InChIKeyKDYQCOVJKZYFKX-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.91
Rot. Bonds6

About 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid

3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid (PubChem CID 171358579) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid
PubChem CID171358579
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid
SMILESCc1cnc2c(c1)c(Nc1cnccc1C(=O)O)cn2CCN1CCC(F)(F)CC1
InChIInChI=1S/C21H23F2N5O2/c1-14-10-16-18(26-17-12-24-5-2-15(17)20(29)30)13-28(19(16)25-11-14)9-8-27-6-3-21(22,23)4-7-27/h2,5,10-13,26H,3-4,6-9H2,1H3,(H,29,30)
InChIKeyKDYQCOVJKZYFKX-UHFFFAOYSA-N
XLogP3.91
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid (CID 171358579) is 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid is Cc1cnc2c(c1)c(Nc1cnccc1C(=O)O)cn2CCN1CCC(F)(F)CC1.
What is the InChIKey of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is KDYQCOVJKZYFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-14-10-16-18(26-17-12-24-5-2-15(17)20(29)30)13-28(19(16)25-11-14)9-8-27-6-3-21(22,23)4-7-27/h2,5,10-13,26H,3-4,6-9H2,1H3,(H,29,30).
What are the key properties of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid?
3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 415.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylpyrrolo[2,3-b]pyridin-3-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 171358579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).