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]benzoic acid

C30H31F3N4O7 — CID 66653017

IUPAC3,5-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]benzoic acid
SMILESC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O
InChIInChI=1S/C30H31F3N4O7/c1-14-30(5,42)23(37-28(41)44-29(2,3)4)12-22(43-14)16-8-9-34-13-21(16)36-26(38)20-7-6-17(31)25(35-20)24-18(32)10-15(27(39)40)11-19(24)33/h6-11,13-14,22-23,42H,12H2,1-5H3,(H,36,38)(H,37,41)(H,39,40)/t14-,22-,23-,30-/m1/s1
InChIKeyHICYLCRJAQVGAX-HSCRKRNYSA-N
MW616.59 g/mol
LogP5.01
Rot. Bonds6

About 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]benzoic acid

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]benzoic acid (PubChem CID 66653017) has the molecular formula C30H31F3N4O7 and a molecular weight of 616.59 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name3,5-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]benzoic acid
PubChem CID66653017
Molecular FormulaC30H31F3N4O7
Molecular Weight616.59 g/mol
Exact Mass616.21
IUPAC Name3,5-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]benzoic acid
SMILESC[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O
InChIInChI=1S/C30H31F3N4O7/c1-14-30(5,42)23(37-28(41)44-29(2,3)4)12-22(43-14)16-8-9-34-13-21(16)36-26(38)20-7-6-17(31)25(35-20)24-18(32)10-15(27(39)40)11-19(24)33/h6-11,13-14,22-23,42H,12H2,1-5H3,(H,36,38)(H,37,41)(H,39,40)/t14-,22-,23-,30-/m1/s1
InChIKeyHICYLCRJAQVGAX-HSCRKRNYSA-N
XLogP5.01
TPSA159.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 66653017) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is C[C@H]1O[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(=O)O)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)O.
What is the InChIKey of 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]benzoic acid?
The InChIKey is HICYLCRJAQVGAX-HSCRKRNYSA-N. The full InChI is InChI=1S/C30H31F3N4O7/c1-14-30(5,42)23(37-28(41)44-29(2,3)4)12-22(43-14)16-8-9-34-13-21(16)36-26(38)20-7-6-17(31)25(35-20)24-18(32)10-15(27(39)40)11-19(24)33/h6-11,13-14,22-23,42H,12H2,1-5H3,(H,36,38)(H,37,41)(H,39,40)/t14-,22-,23-,30-/m1/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 616.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 66653017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).