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

C19H18F3N5O2 — CID 90216452

IUPAC3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)C2)c2ccc(F)cc12
InChIInChI=1S/C19H18F3N5O2/c20-12-1-2-16-14(9-12)17(24-15-10-23-5-3-13(15)18(28)29)25-27(16)8-7-26-6-4-19(21,22)11-26/h1-3,5,9-10H,4,6-8,11H2,(H,24,25)(H,28,29)
InChIKeyZMOBJOVSRLSQAJ-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.35
Rot. Bonds6

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

3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid (PubChem CID 90216452) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
PubChem CID90216452
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)C2)c2ccc(F)cc12
InChIInChI=1S/C19H18F3N5O2/c20-12-1-2-16-14(9-12)17(24-15-10-23-5-3-13(15)18(28)29)25-27(16)8-7-26-6-4-19(21,22)11-26/h1-3,5,9-10H,4,6-8,11H2,(H,24,25)(H,28,29)
InChIKeyZMOBJOVSRLSQAJ-UHFFFAOYSA-N
XLogP3.35
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid (CID 90216452) is 3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)C2)c2ccc(F)cc12.
What is the InChIKey of 3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is ZMOBJOVSRLSQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-12-1-2-16-14(9-12)17(24-15-10-23-5-3-13(15)18(28)29)25-27(16)8-7-26-6-4-19(21,22)11-26/h1-3,5,9-10H,4,6-8,11H2,(H,24,25)(H,28,29).
What are the key properties of 3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid?
3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 405.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 90216452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).