[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C22H22FN3O4 — CID 35732339

IUPAC[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)c12
InChIInChI=1S/C22H22FN3O4/c1-11(14-6-8-16(23)9-7-14)24-20(27)13(3)29-22(28)17-10-18(15-4-5-15)25-21-19(17)12(2)26-30-21/h6-11,13,15H,4-5H2,1-3H3,(H,24,27)/t11-,13-/m0/s1
InChIKeyFVYXZAZKKQDQGO-AAEUAGOBSA-N
MW411.43 g/mol
LogP3.97
Rot. Bonds6

About [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 35732339) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID35732339
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)c12
InChIInChI=1S/C22H22FN3O4/c1-11(14-6-8-16(23)9-7-14)24-20(27)13(3)29-22(28)17-10-18(15-4-5-15)25-21-19(17)12(2)26-30-21/h6-11,13,15H,4-5H2,1-3H3,(H,24,27)/t11-,13-/m0/s1
InChIKeyFVYXZAZKKQDQGO-AAEUAGOBSA-N
XLogP3.97
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42887003
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55563261
6-cyclopropyl-3-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 171315013
6-cyclopropyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 51853181
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 51928731
[1-(benzylamino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680864
[1-(4-ethylanilino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681267
N-[1-(3-bromophenyl)ethyl]-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 43059233
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42937419
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 51868591
(3-fluorophenyl)methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680804
[2-(3,5-difluoroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 86776594

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 35732339) is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)c12.
What is the InChIKey of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is FVYXZAZKKQDQGO-AAEUAGOBSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-11(14-6-8-16(23)9-7-14)24-20(27)13(3)29-22(28)17-10-18(15-4-5-15)25-21-19(17)12(2)26-30-21/h6-11,13,15H,4-5H2,1-3H3,(H,24,27)/t11-,13-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 35732339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).