6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid

C19H20FN5O3 — CID 155318816

IUPAC6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid
SMILESC[C@@H](Nc1ccc2ncc(C(=O)O)n2n1)c1cc(F)cc2c1O[C@@](C)(CN)C2
InChIInChI=1S/C19H20FN5O3/c1-10(13-6-12(20)5-11-7-19(2,9-21)28-17(11)13)23-15-3-4-16-22-8-14(18(26)27)25(16)24-15/h3-6,8,10H,7,9,21H2,1-2H3,(H,23,24)(H,26,27)/t10-,19-/m1/s1
InChIKeyWEZNAYYVGHSHKH-GIGQVBGESA-N
MW385.40 g/mol
LogP2.39
Rot. Bonds5

About 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid

6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 155318816) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID155318816
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid
SMILESC[C@@H](Nc1ccc2ncc(C(=O)O)n2n1)c1cc(F)cc2c1O[C@@](C)(CN)C2
InChIInChI=1S/C19H20FN5O3/c1-10(13-6-12(20)5-11-7-19(2,9-21)28-17(11)13)23-15-3-4-16-22-8-14(18(26)27)25(16)24-15/h3-6,8,10H,7,9,21H2,1-2H3,(H,23,24)(H,26,27)/t10-,19-/m1/s1
InChIKeyWEZNAYYVGHSHKH-GIGQVBGESA-N
XLogP2.39
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid (CID 155318816) is 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid is C[C@@H](Nc1ccc2ncc(C(=O)O)n2n1)c1cc(F)cc2c1O[C@@](C)(CN)C2.
What is the InChIKey of 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is WEZNAYYVGHSHKH-GIGQVBGESA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-10(13-6-12(20)5-11-7-19(2,9-21)28-17(11)13)23-15-3-4-16-22-8-14(18(26)27)25(16)24-15/h3-6,8,10H,7,9,21H2,1-2H3,(H,23,24)(H,26,27)/t10-,19-/m1/s1.
What are the key properties of 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid?
6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 385.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 155318816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).