butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate

C31H33F3N4O5 — CID 66655589

IUPACbutyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC2(O)C(C)OC(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)CC12
InChIInChI=1S/C31H33F3N4O5/c1-3-4-15-42-30(40)38-14-6-12-31(41)18(2)43-25(16-26(31)38)19-11-13-35-17-24(19)37-29(39)23-10-9-22(34)28(36-23)27-20(32)7-5-8-21(27)33/h5,7-11,13,17-18,25-26,41H,3-4,6,12,14-16H2,1-2H3,(H,37,39)
InChIKeyMFEIZJFIPSVIBW-UHFFFAOYSA-N
MW598.62 g/mol
LogP5.80
Rot. Bonds7

About butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate

butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate (PubChem CID 66655589) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate
PubChem CID66655589
Molecular FormulaC31H33F3N4O5
Molecular Weight598.62 g/mol
Exact Mass598.24
IUPAC Namebutyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC2(O)C(C)OC(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)CC12
InChIInChI=1S/C31H33F3N4O5/c1-3-4-15-42-30(40)38-14-6-12-31(41)18(2)43-25(16-26(31)38)19-11-13-35-17-24(19)37-29(39)23-10-9-22(34)28(36-23)27-20(32)7-5-8-21(27)33/h5,7-11,13,17-18,25-26,41H,3-4,6,12,14-16H2,1-2H3,(H,37,39)
InChIKeyMFEIZJFIPSVIBW-UHFFFAOYSA-N
XLogP5.80
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate?
The IUPAC name of butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate (CID 66655589) is butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate.
What is the SMILES notation for butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate?
The canonical SMILES for butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate is CCCCOC(=O)N1CCCC2(O)C(C)OC(c3ccncc3NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)CC12.
What is the InChIKey of butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate?
The InChIKey is MFEIZJFIPSVIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O5/c1-3-4-15-42-30(40)38-14-6-12-31(41)18(2)43-25(16-26(31)38)19-11-13-35-17-24(19)37-29(39)23-10-9-22(34)28(36-23)27-20(32)7-5-8-21(27)33/h5,7-11,13,17-18,25-26,41H,3-4,6,12,14-16H2,1-2H3,(H,37,39).
What are the key properties of butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate?
butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate has a molecular weight of 598.62 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-4a-hydroxy-5-methyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 66655589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).