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

C23H21FN6O6 — CID 177200121

IUPAC5-[[1-(3-fluoro-2-pyridinyl)-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(-c3ncccc3F)c2=O)nc2c(C(=O)O)onc12
InChIInChI=1S/C23H21FN6O6/c1-23(2,3)35-22(34)29(4)14-11-15(27-17-16(14)28-36-18(17)21(32)33)26-13-8-6-10-30(20(13)31)19-12(24)7-5-9-25-19/h5-11H,1-4H3,(H,26,27)(H,32,33)
InChIKeyUSVROPONOGLPPQ-UHFFFAOYSA-N
MW496.46 g/mol
LogP3.72
Rot. Bonds5

About 5-[[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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 177200121) has the molecular formula C23H21FN6O6 and a molecular weight of 496.46 g/mol. Its IUPAC name is 5-[[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid
PubChem CID177200121
Molecular FormulaC23H21FN6O6
Molecular Weight496.46 g/mol
Exact Mass496.15
IUPAC Name5-[[1-(3-fluoro-2-pyridinyl)-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(-c3ncccc3F)c2=O)nc2c(C(=O)O)onc12
InChIInChI=1S/C23H21FN6O6/c1-23(2,3)35-22(34)29(4)14-11-15(27-17-16(14)28-36-18(17)21(32)33)26-13-8-6-10-30(20(13)31)19-12(24)7-5-9-25-19/h5-11H,1-4H3,(H,26,27)(H,32,33)
InChIKeyUSVROPONOGLPPQ-UHFFFAOYSA-N
XLogP3.72
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylic acid (CID 177200121) is 5-[[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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(-c3ncccc3F)c2=O)nc2c(C(=O)O)onc12.
What is the InChIKey of 5-[[1-(3-fluoro-2-pyridinyl)-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 USVROPONOGLPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O6/c1-23(2,3)35-22(34)29(4)14-11-15(27-17-16(14)28-36-18(17)21(32)33)26-13-8-6-10-30(20(13)31)19-12(24)7-5-9-25-19/h5-11H,1-4H3,(H,26,27)(H,32,33).
What are the key properties of 5-[[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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 496.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-fluoro-2-pyridinyl)-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 177200121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).