(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C22H26ClFN4O4 — CID 155047295

IUPAC(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCOCOc1cc(Cl)ccc1-c1ccc(N(C)[C@H]2C[C@@H]3CCC[C@H]([C@H]2F)N3C(=O)O)nn1
InChIInChI=1S/C22H26ClFN4O4/c1-27(18-11-14-4-3-5-17(21(18)24)28(14)22(29)30)20-9-8-16(25-26-20)15-7-6-13(23)10-19(15)32-12-31-2/h6-10,14,17-18,21H,3-5,11-12H2,1-2H3,(H,29,30)/t14-,17+,18-,21+/m0/s1
InChIKeyUMILNHYFVBEHEX-ASTRLGPVSA-N
MW464.93 g/mol
LogP4.23
Rot. Bonds6

About (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 155047295) has the molecular formula C22H26ClFN4O4 and a molecular weight of 464.93 g/mol. Its IUPAC name is (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID155047295
Molecular FormulaC22H26ClFN4O4
Molecular Weight464.93 g/mol
Exact Mass464.16
IUPAC Name(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCOCOc1cc(Cl)ccc1-c1ccc(N(C)[C@H]2C[C@@H]3CCC[C@H]([C@H]2F)N3C(=O)O)nn1
InChIInChI=1S/C22H26ClFN4O4/c1-27(18-11-14-4-3-5-17(21(18)24)28(14)22(29)30)20-9-8-16(25-26-20)15-7-6-13(23)10-19(15)32-12-31-2/h6-10,14,17-18,21H,3-5,11-12H2,1-2H3,(H,29,30)/t14-,17+,18-,21+/m0/s1
InChIKeyUMILNHYFVBEHEX-ASTRLGPVSA-N
XLogP4.23
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 155047295) is (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is COCOc1cc(Cl)ccc1-c1ccc(N(C)[C@H]2C[C@@H]3CCC[C@H]([C@H]2F)N3C(=O)O)nn1.
What is the InChIKey of (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is UMILNHYFVBEHEX-ASTRLGPVSA-N. The full InChI is InChI=1S/C22H26ClFN4O4/c1-27(18-11-14-4-3-5-17(21(18)24)28(14)22(29)30)20-9-8-16(25-26-20)15-7-6-13(23)10-19(15)32-12-31-2/h6-10,14,17-18,21H,3-5,11-12H2,1-2H3,(H,29,30)/t14-,17+,18-,21+/m0/s1.
What are the key properties of (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 464.93 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 155047295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).