(1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C29H33F2N5O5 — CID 154983344

IUPAC(1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCOc1cc(-c2ccn(CF)c(=O)c2)c(F)cc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3C(=O)O)nn1
InChIInChI=1S/C29H33F2N5O5/c1-28-8-9-29(2,36(28)27(38)39)15-19(14-28)34(3)25-6-5-23(32-33-25)21-12-22(31)20(13-24(21)41-17-40-4)18-7-10-35(16-30)26(37)11-18/h5-7,10-13,19H,8-9,14-17H2,1-4H3,(H,38,39)/t19?,28-,29+
InChIKeyCWFNABLJXALUPG-RECANNRNSA-N
MW569.61 g/mol
LogP4.91
Rot. Bonds8

About (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 154983344) has the molecular formula C29H33F2N5O5 and a molecular weight of 569.61 g/mol. Its IUPAC name is (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID154983344
Molecular FormulaC29H33F2N5O5
Molecular Weight569.61 g/mol
Exact Mass569.24
IUPAC Name(1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCOc1cc(-c2ccn(CF)c(=O)c2)c(F)cc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3C(=O)O)nn1
InChIInChI=1S/C29H33F2N5O5/c1-28-8-9-29(2,36(28)27(38)39)15-19(14-28)34(3)25-6-5-23(32-33-25)21-12-22(31)20(13-24(21)41-17-40-4)18-7-10-35(16-30)26(37)11-18/h5-7,10-13,19H,8-9,14-17H2,1-4H3,(H,38,39)/t19?,28-,29+
InChIKeyCWFNABLJXALUPG-RECANNRNSA-N
XLogP4.91
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 154983344) is (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COCOc1cc(-c2ccn(CF)c(=O)c2)c(F)cc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3C(=O)O)nn1.
What is the InChIKey of (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is CWFNABLJXALUPG-RECANNRNSA-N. The full InChI is InChI=1S/C29H33F2N5O5/c1-28-8-9-29(2,36(28)27(38)39)15-19(14-28)34(3)25-6-5-23(32-33-25)21-12-22(31)20(13-24(21)41-17-40-4)18-7-10-35(16-30)26(37)11-18/h5-7,10-13,19H,8-9,14-17H2,1-4H3,(H,38,39)/t19?,28-,29+.
What are the key properties of (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 569.61 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 154983344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).