methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate

C31H33F3N4O7 — CID 66653050

IUPACmethyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](NC(=O)OC(C)(C)C)[C@](C)(O)[C@@H](C)O3)ccc2F)c(F)c1
InChIInChI=1S/C31H33F3N4O7/c1-15-31(5,42)24(38-29(41)45-30(2,3)4)13-23(44-15)17-9-10-35-14-22(17)37-27(39)21-8-7-18(32)26(36-21)25-19(33)11-16(12-20(25)34)28(40)43-6/h7-12,14-15,23-24,42H,13H2,1-6H3,(H,37,39)(H,38,41)/t15-,23-,24-,31-/m1/s1
InChIKeyIFJGHWQVFWIEMV-CTUNZDHCSA-N
MW630.62 g/mol
LogP5.09
Rot. Bonds6

About methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate

methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate (PubChem CID 66653050) has the molecular formula C31H33F3N4O7 and a molecular weight of 630.62 g/mol. Its IUPAC name is methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate
PubChem CID66653050
Molecular FormulaC31H33F3N4O7
Molecular Weight630.62 g/mol
Exact Mass630.23
IUPAC Namemethyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](NC(=O)OC(C)(C)C)[C@](C)(O)[C@@H](C)O3)ccc2F)c(F)c1
InChIInChI=1S/C31H33F3N4O7/c1-15-31(5,42)24(38-29(41)45-30(2,3)4)13-23(44-15)17-9-10-35-14-22(17)37-27(39)21-8-7-18(32)26(36-21)25-19(33)11-16(12-20(25)34)28(40)43-6/h7-12,14-15,23-24,42H,13H2,1-6H3,(H,37,39)(H,38,41)/t15-,23-,24-,31-/m1/s1
InChIKeyIFJGHWQVFWIEMV-CTUNZDHCSA-N
XLogP5.09
TPSA148.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate (CID 66653050) is methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate is COC(=O)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](NC(=O)OC(C)(C)C)[C@](C)(O)[C@@H](C)O3)ccc2F)c(F)c1.
What is the InChIKey of methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate?
The InChIKey is IFJGHWQVFWIEMV-CTUNZDHCSA-N. The full InChI is InChI=1S/C31H33F3N4O7/c1-15-31(5,42)24(38-29(41)45-30(2,3)4)13-23(44-15)17-9-10-35-14-22(17)37-27(39)21-8-7-18(32)26(36-21)25-19(33)11-16(12-20(25)34)28(40)43-6/h7-12,14-15,23-24,42H,13H2,1-6H3,(H,37,39)(H,38,41)/t15-,23-,24-,31-/m1/s1.
What are the key properties of methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate?
methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate has a molecular weight of 630.62 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-difluoro-4-[3-fluoro-6-[[4-[(2R,4R,5S,6R)-5-hydroxy-5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-3-pyridinyl]carbamoyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 66653050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).