[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate

C20H17ClFN3O4 — CID 42409075

IUPAC[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESC[C@@H](OC(=O)CCc1ncc(-c2ccccc2F)o1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H17ClFN3O4/c1-12(20(27)25-15-7-4-10-23-19(15)21)28-18(26)9-8-17-24-11-16(29-17)13-5-2-3-6-14(13)22/h2-7,10-12H,8-9H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyPJHWDVVQOYSIJM-GFCCVEGCSA-N
MW417.82 g/mol
LogP4.03
Rot. Bonds7

About [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 42409075) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID42409075
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESC[C@@H](OC(=O)CCc1ncc(-c2ccccc2F)o1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H17ClFN3O4/c1-12(20(27)25-15-7-4-10-23-19(15)21)28-18(26)9-8-17-24-11-16(29-17)13-5-2-3-6-14(13)22/h2-7,10-12H,8-9H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyPJHWDVVQOYSIJM-GFCCVEGCSA-N
XLogP4.03
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496197
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8956074
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384504
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9385177
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55508959
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 55418195
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938407
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55418321
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695283
N-(2-bromophenyl)-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16590286
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 18279977
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568679

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 42409075) is [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate is C[C@@H](OC(=O)CCc1ncc(-c2ccccc2F)o1)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is PJHWDVVQOYSIJM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-12(20(27)25-15-7-4-10-23-19(15)21)28-18(26)9-8-17-24-11-16(29-17)13-5-2-3-6-14(13)22/h2-7,10-12H,8-9H2,1H3,(H,25,27)/t12-/m1/s1.
What are the key properties of [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 417.82 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 42409075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).