6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid

C20H23FN6O2 — CID 155664650

IUPAC6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
SMILESC[C@@H](N)CCc1ncc(F)cc1[C@H]1CCCN1c1ccc2ncc(C(=O)O)n2n1
InChIInChI=1S/C20H23FN6O2/c1-12(22)4-5-15-14(9-13(21)10-23-15)16-3-2-8-26(16)19-7-6-18-24-11-17(20(28)29)27(18)25-19/h6-7,9-12,16H,2-5,8,22H2,1H3,(H,28,29)/t12-,16-/m1/s1
InChIKeyVNVBRAQLCSHMGL-MLGOLLRUSA-N
MW398.44 g/mol
LogP2.58
Rot. Bonds6

About 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid

6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 155664650) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID155664650
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
SMILESC[C@@H](N)CCc1ncc(F)cc1[C@H]1CCCN1c1ccc2ncc(C(=O)O)n2n1
InChIInChI=1S/C20H23FN6O2/c1-12(22)4-5-15-14(9-13(21)10-23-15)16-3-2-8-26(16)19-7-6-18-24-11-17(20(28)29)27(18)25-19/h6-7,9-12,16H,2-5,8,22H2,1H3,(H,28,29)/t12-,16-/m1/s1
InChIKeyVNVBRAQLCSHMGL-MLGOLLRUSA-N
XLogP2.58
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid (CID 155664650) is 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid is C[C@@H](N)CCc1ncc(F)cc1[C@H]1CCCN1c1ccc2ncc(C(=O)O)n2n1.
What is the InChIKey of 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is VNVBRAQLCSHMGL-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-12(22)4-5-15-14(9-13(21)10-23-15)16-3-2-8-26(16)19-7-6-18-24-11-17(20(28)29)27(18)25-19/h6-7,9-12,16H,2-5,8,22H2,1H3,(H,28,29)/t12-,16-/m1/s1.
What are the key properties of 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid?
6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 155664650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).