(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid

C16H14FN5O2 — CID 122051877

IUPAC(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1c1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C16H14FN5O2/c17-11-5-2-1-4-10(11)15-19-18-13-7-8-14(20-22(13)15)21-9-3-6-12(21)16(23)24/h1-2,4-5,7-8,12H,3,6,9H2,(H,23,24)/t12-/m1/s1
InChIKeyIAPFXWBLGCJRMP-GFCCVEGCSA-N
MW327.32 g/mol
LogP1.98
Rot. Bonds3

About (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid (PubChem CID 122051877) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid
PubChem CID122051877
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1c1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C16H14FN5O2/c17-11-5-2-1-4-10(11)15-19-18-13-7-8-14(20-22(13)15)21-9-3-6-12(21)16(23)24/h1-2,4-5,7-8,12H,3,6,9H2,(H,23,24)/t12-/m1/s1
InChIKeyIAPFXWBLGCJRMP-GFCCVEGCSA-N
XLogP1.98
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate
CID 100653640
3-(2-fluorophenyl)-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 47072263
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 47072276
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 124740852
N-[(4-fluorophenyl)methyl]-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783343
3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60579337
5-fluoro-2-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
CID 99715538
3-(2-fluorophenyl)-6-[4-(oxolan-2-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127996193
4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 71879602
6-[4-(2-chlorophenoxy)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133391043

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid (CID 122051877) is (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1c1ccc2nnc(-c3ccccc3F)n2n1.
What is the InChIKey of (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is IAPFXWBLGCJRMP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14FN5O2/c17-11-5-2-1-4-10(11)15-19-18-13-7-8-14(20-22(13)15)21-9-3-6-12(21)16(23)24/h1-2,4-5,7-8,12H,3,6,9H2,(H,23,24)/t12-/m1/s1.
What are the key properties of (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122051877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).