5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid

C22H22FN5O3 — CID 146146823

IUPAC5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid
SMILESCC(NC(=O)C(Cc1cn(-c2cncc(C(=O)O)c2)nn1)C1CC1)c1cccc(F)c1
InChIInChI=1S/C22H22FN5O3/c1-13(15-3-2-4-17(23)7-15)25-21(29)20(14-5-6-14)9-18-12-28(27-26-18)19-8-16(22(30)31)10-24-11-19/h2-4,7-8,10-14,20H,5-6,9H2,1H3,(H,25,29)(H,30,31)
InChIKeyRBWFGQOMOOSNKK-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.95
Rot. Bonds8

About 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid

5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 146146823) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid
PubChem CID146146823
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid
SMILESCC(NC(=O)C(Cc1cn(-c2cncc(C(=O)O)c2)nn1)C1CC1)c1cccc(F)c1
InChIInChI=1S/C22H22FN5O3/c1-13(15-3-2-4-17(23)7-15)25-21(29)20(14-5-6-14)9-18-12-28(27-26-18)19-8-16(22(30)31)10-24-11-19/h2-4,7-8,10-14,20H,5-6,9H2,1H3,(H,25,29)(H,30,31)
InChIKeyRBWFGQOMOOSNKK-UHFFFAOYSA-N
XLogP2.95
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid (CID 146146823) is 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid is CC(NC(=O)C(Cc1cn(-c2cncc(C(=O)O)c2)nn1)C1CC1)c1cccc(F)c1.
What is the InChIKey of 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is RBWFGQOMOOSNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-13(15-3-2-4-17(23)7-15)25-21(29)20(14-5-6-14)9-18-12-28(27-26-18)19-8-16(22(30)31)10-24-11-19/h2-4,7-8,10-14,20H,5-6,9H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid?
5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-cyclopropyl-3-[1-(3-fluorophenyl)ethylamino]-3-oxopropyl]triazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 146146823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).