[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate

C20H17ClFN5O4 — CID 167626276

IUPAC[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)cnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C20H17ClFN5O4/c1-10(12-5-11(22)7-23-19(12)21)31-18(29)6-16-13(8-24-27(16)2)14-3-4-15-20(26-14)30-9-17(28)25-15/h3-5,7-8,10H,6,9H2,1-2H3,(H,25,28)/t10-/m1/s1
InChIKeyHUQYOTFHAZLGTJ-SNVBAGLBSA-N
MW445.84 g/mol
LogP2.85
Rot. Bonds5

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate (PubChem CID 167626276) has the molecular formula C20H17ClFN5O4 and a molecular weight of 445.84 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate
PubChem CID167626276
Molecular FormulaC20H17ClFN5O4
Molecular Weight445.84 g/mol
Exact Mass445.10
IUPAC Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)cnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C20H17ClFN5O4/c1-10(12-5-11(22)7-23-19(12)21)31-18(29)6-16-13(8-24-27(16)2)14-3-4-15-20(26-14)30-9-17(28)25-15/h3-5,7-8,10H,6,9H2,1-2H3,(H,25,28)/t10-/m1/s1
InChIKeyHUQYOTFHAZLGTJ-SNVBAGLBSA-N
XLogP2.85
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.84
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate with MolForge

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Related Compounds

6-Fluoro-N-(6-(4-methoxytetrahydro-2H-pyran-4-yl)pyridin-3-yl)-8-(1,3,5-trimethyl-1H-pyrazol-4-yl)chroman-2-carboxamide
CID 45104862
1-[2-Chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyridazin-3-yl]butan-2-one
CID 161530384
1-[3-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
CID 161919916
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(7-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)-3-methyltriazol-4-yl]carbamate
CID 162494143
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl]carbamate
CID 162494144
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(3-methyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
CID 162494145
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
CID 162494176
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163579770
[(1S)-2-fluoro-1-phenylethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163681509
1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163707489
[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163740203
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]carbamate
CID 166129720

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate?
The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate (CID 167626276) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate.
What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate?
The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)cnn1C)c1cc(F)cnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate?
The InChIKey is HUQYOTFHAZLGTJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H17ClFN5O4/c1-10(12-5-11(22)7-23-19(12)21)31-18(29)6-16-13(8-24-27(16)2)14-3-4-15-20(26-14)30-9-17(28)25-15/h3-5,7-8,10H,6,9H2,1-2H3,(H,25,28)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate?
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate has a molecular weight of 445.84 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate is sourced from PubChem (CID 167626276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).