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

C20H20F3N5O2 — CID 90216621

IUPAC3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
InChIInChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
InChIKeyQVELLOOBNULIGQ-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.74
Rot. Bonds6

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

3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid (PubChem CID 90216621) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
PubChem CID90216621
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
InChIInChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
InChIKeyQVELLOOBNULIGQ-UHFFFAOYSA-N
XLogP3.74
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.74
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-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid (CID 90216621) is 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12.
What is the InChIKey of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is QVELLOOBNULIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30).
What are the key properties of 3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 419.41 g/mol, XLogP of 3.74, 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-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 90216621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).