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(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C21H23FN8O3 — CID 155046996

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(c1ccc(-c2cnc(-c3cnn(C)c3)[nH]c2=O)nn1)[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)O
InChIInChI=1S/C21H23FN8O3/c1-28-10-11(8-24-28)19-23-9-13(20(31)25-19)14-4-6-17(27-26-14)29(2)16-7-12-3-5-15(18(16)22)30(12)21(32)33/h4,6,8-10,12,15-16,18H,3,5,7H2,1-2H3,(H,32,33)(H,23,25,31)/t12-,15+,16-,18+/m0/s1
InChIKeyNXWNDONAZJNQEH-OBZJAWTPSA-N
MW454.47 g/mol
LogP1.68
Rot. Bonds4

About (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155046996) has the molecular formula C21H23FN8O3 and a molecular weight of 454.47 g/mol. Its IUPAC name is (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID155046996
Molecular FormulaC21H23FN8O3
Molecular Weight454.47 g/mol
Exact Mass454.19
IUPAC Name(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(c1ccc(-c2cnc(-c3cnn(C)c3)[nH]c2=O)nn1)[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)O
InChIInChI=1S/C21H23FN8O3/c1-28-10-11(8-24-28)19-23-9-13(20(31)25-19)14-4-6-17(27-26-14)29(2)16-7-12-3-5-15(18(16)22)30(12)21(32)33/h4,6,8-10,12,15-16,18H,3,5,7H2,1-2H3,(H,32,33)(H,23,25,31)/t12-,15+,16-,18+/m0/s1
InChIKeyNXWNDONAZJNQEH-OBZJAWTPSA-N
XLogP1.68
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155046996) is (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CN(c1ccc(-c2cnc(-c3cnn(C)c3)[nH]c2=O)nn1)[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)O.
What is the InChIKey of (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is NXWNDONAZJNQEH-OBZJAWTPSA-N. The full InChI is InChI=1S/C21H23FN8O3/c1-28-10-11(8-24-28)19-23-9-13(20(31)25-19)14-4-6-17(27-26-14)29(2)16-7-12-3-5-15(18(16)22)30(12)21(32)33/h4,6,8-10,12,15-16,18H,3,5,7H2,1-2H3,(H,32,33)(H,23,25,31)/t12-,15+,16-,18+/m0/s1.
What are the key properties of (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 454.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155046996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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