methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate

C28H22F4N2O8 — CID 140767000

IUPACmethyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)[C@@]3(C)COc4cc5c(cc43)OC(F)(F)O5)c3ccc(OC(F)F)cc3O2)nc1
InChIInChI=1S/C28H22F4N2O8/c1-27(12-38-20-10-23-22(8-16(20)27)41-28(31,32)42-23)25(36)34-18-9-21(17-6-3-13(11-33-17)24(35)37-2)40-19-7-14(39-26(29)30)4-5-15(18)19/h3-8,10-11,18,21,26H,9,12H2,1-2H3,(H,34,36)/t18-,21-,27+/m1/s1
InChIKeyYCXXIHISOYNKLQ-WOSYXGESSA-N
MW590.48 g/mol
LogP4.82
Rot. Bonds6

About methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate

methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate (PubChem CID 140767000) has the molecular formula C28H22F4N2O8 and a molecular weight of 590.48 g/mol. Its IUPAC name is methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
PubChem CID140767000
Molecular FormulaC28H22F4N2O8
Molecular Weight590.48 g/mol
Exact Mass590.13
IUPAC Namemethyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)[C@@]3(C)COc4cc5c(cc43)OC(F)(F)O5)c3ccc(OC(F)F)cc3O2)nc1
InChIInChI=1S/C28H22F4N2O8/c1-27(12-38-20-10-23-22(8-16(20)27)41-28(31,32)42-23)25(36)34-18-9-21(17-6-3-13(11-33-17)24(35)37-2)40-19-7-14(39-26(29)30)4-5-15(18)19/h3-8,10-11,18,21,26H,9,12H2,1-2H3,(H,34,36)/t18-,21-,27+/m1/s1
InChIKeyYCXXIHISOYNKLQ-WOSYXGESSA-N
XLogP4.82
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate (CID 140767000) is methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc([C@H]2C[C@@H](NC(=O)[C@@]3(C)COc4cc5c(cc43)OC(F)(F)O5)c3ccc(OC(F)F)cc3O2)nc1.
What is the InChIKey of methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate?
The InChIKey is YCXXIHISOYNKLQ-WOSYXGESSA-N. The full InChI is InChI=1S/C28H22F4N2O8/c1-27(12-38-20-10-23-22(8-16(20)27)41-28(31,32)42-23)25(36)34-18-9-21(17-6-3-13(11-33-17)24(35)37-2)40-19-7-14(39-26(29)30)4-5-15(18)19/h3-8,10-11,18,21,26H,9,12H2,1-2H3,(H,34,36)/t18-,21-,27+/m1/s1.
What are the key properties of methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate?
methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate has a molecular weight of 590.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 140767000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).