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

C25H31FN6O6 — CID 177200066

IUPACmethyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C4CCN(C)C[C@@H]4F)c3=O)nc12
InChIInChI=1S/C25H31FN6O6/c1-25(2,3)37-24(35)31(5)17-12-18(28-20-19(17)29-38-21(20)23(34)36-6)27-15-8-7-10-32(22(15)33)16-9-11-30(4)13-14(16)26/h7-8,10,12,14,16H,9,11,13H2,1-6H3,(H,27,28)/t14-,16?/m0/s1
InChIKeyFENGCYVZZDMXHY-LBAUFKAWSA-N
MW530.56 g/mol
LogP3.50
Rot. Bonds5

About methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate

methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 177200066) has the molecular formula C25H31FN6O6 and a molecular weight of 530.56 g/mol. Its IUPAC name is methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate
PubChem CID177200066
Molecular FormulaC25H31FN6O6
Molecular Weight530.56 g/mol
Exact Mass530.23
IUPAC Namemethyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C4CCN(C)C[C@@H]4F)c3=O)nc12
InChIInChI=1S/C25H31FN6O6/c1-25(2,3)37-24(35)31(5)17-12-18(28-20-19(17)29-38-21(20)23(34)36-6)27-15-8-7-10-32(22(15)33)16-9-11-30(4)13-14(16)26/h7-8,10,12,14,16H,9,11,13H2,1-6H3,(H,27,28)/t14-,16?/m0/s1
InChIKeyFENGCYVZZDMXHY-LBAUFKAWSA-N
XLogP3.50
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate (CID 177200066) is methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate is COC(=O)c1onc2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C4CCN(C)C[C@@H]4F)c3=O)nc12.
What is the InChIKey of methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate?
The InChIKey is FENGCYVZZDMXHY-LBAUFKAWSA-N. The full InChI is InChI=1S/C25H31FN6O6/c1-25(2,3)37-24(35)31(5)17-12-18(28-20-19(17)29-38-21(20)23(34)36-6)27-15-8-7-10-32(22(15)33)16-9-11-30(4)13-14(16)26/h7-8,10,12,14,16H,9,11,13H2,1-6H3,(H,27,28)/t14-,16?/m0/s1.
What are the key properties of methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate?
methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 530.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,2]oxazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 177200066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).