5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid

C28H35FN6O8 — CID 177200172

IUPAC5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c2=O)nc2c(C(=O)O)onc12
InChIInChI=1S/C28H35FN6O8/c1-27(2,3)41-25(39)33(7)18-13-19(31-21-20(18)32-43-22(21)24(37)38)30-16-9-8-11-35(23(16)36)17-10-12-34(14-15(17)29)26(40)42-28(4,5)6/h8-9,11,13,15,17H,10,12,14H2,1-7H3,(H,30,31)(H,37,38)/t15-,17-/m1/s1
InChIKeyFSQBHZTYVWNLTE-NVXWUHKLSA-N
MW602.62 g/mol
LogP4.72
Rot. Bonds5

About 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid

5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid (PubChem CID 177200172) has the molecular formula C28H35FN6O8 and a molecular weight of 602.62 g/mol. Its IUPAC name is 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid
PubChem CID177200172
Molecular FormulaC28H35FN6O8
Molecular Weight602.62 g/mol
Exact Mass602.25
IUPAC Name5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c2=O)nc2c(C(=O)O)onc12
InChIInChI=1S/C28H35FN6O8/c1-27(2,3)41-25(39)33(7)18-13-19(31-21-20(18)32-43-22(21)24(37)38)30-16-9-8-11-35(23(16)36)17-10-12-34(14-15(17)29)26(40)42-28(4,5)6/h8-9,11,13,15,17H,10,12,14H2,1-7H3,(H,30,31)(H,37,38)/t15-,17-/m1/s1
InChIKeyFSQBHZTYVWNLTE-NVXWUHKLSA-N
XLogP4.72
TPSA169.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid (CID 177200172) is 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c2=O)nc2c(C(=O)O)onc12.
What is the InChIKey of 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is FSQBHZTYVWNLTE-NVXWUHKLSA-N. The full InChI is InChI=1S/C28H35FN6O8/c1-27(2,3)41-25(39)33(7)18-13-19(31-21-20(18)32-43-22(21)24(37)38)30-16-9-8-11-35(23(16)36)17-10-12-34(14-15(17)29)26(40)42-28(4,5)6/h8-9,11,13,15,17H,10,12,14H2,1-7H3,(H,30,31)(H,37,38)/t15-,17-/m1/s1.
What are the key properties of 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid?
5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 602.62 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 177200172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).