3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid

C17H20F3N5O2 — CID 118961808

IUPAC3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
SMILESCc1nn(C2CCN(CC(F)(F)F)CC2)cc1Nc1cnccc1C(=O)O
InChIInChI=1S/C17H20F3N5O2/c1-11-15(22-14-8-21-5-2-13(14)16(26)27)9-25(23-11)12-3-6-24(7-4-12)10-17(18,19)20/h2,5,8-9,12,22H,3-4,6-7,10H2,1H3,(H,26,27)
InChIKeyLUXGWYLAVZYIQB-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.23
Rot. Bonds5

About 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid

3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid (PubChem CID 118961808) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
PubChem CID118961808
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid
SMILESCc1nn(C2CCN(CC(F)(F)F)CC2)cc1Nc1cnccc1C(=O)O
InChIInChI=1S/C17H20F3N5O2/c1-11-15(22-14-8-21-5-2-13(14)16(26)27)9-25(23-11)12-3-6-24(7-4-12)10-17(18,19)20/h2,5,8-9,12,22H,3-4,6-7,10H2,1H3,(H,26,27)
InChIKeyLUXGWYLAVZYIQB-UHFFFAOYSA-N
XLogP3.23
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid (CID 118961808) is 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid is Cc1nn(C2CCN(CC(F)(F)F)CC2)cc1Nc1cnccc1C(=O)O.
What is the InChIKey of 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is LUXGWYLAVZYIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-11-15(22-14-8-21-5-2-13(14)16(26)27)9-25(23-11)12-3-6-24(7-4-12)10-17(18,19)20/h2,5,8-9,12,22H,3-4,6-7,10H2,1H3,(H,26,27).
What are the key properties of 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid?
3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 383.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118961808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).