2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid

C25H30BrFN2O7 — CID 121295208

IUPAC2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid
SMILESCc1c(F)ccc(C(=O)O)c1[C@@H](C)Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H30BrFN2O7/c1-13-17(27)10-9-16(21(30)31)19(13)14(2)34-18-11-15(26)12-28-20(18)29(22(32)35-24(3,4)5)23(33)36-25(6,7)8/h9-12,14H,1-8H3,(H,30,31)/t14-/m1/s1
InChIKeyOYLGXJDGWBTKBP-CQSZACIVSA-N
MW569.42 g/mol
LogP6.81
Rot. Bonds5

About 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid

2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid (PubChem CID 121295208) has the molecular formula C25H30BrFN2O7 and a molecular weight of 569.42 g/mol. Its IUPAC name is 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid
PubChem CID121295208
Molecular FormulaC25H30BrFN2O7
Molecular Weight569.42 g/mol
Exact Mass568.12
IUPAC Name2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid
SMILESCc1c(F)ccc(C(=O)O)c1[C@@H](C)Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H30BrFN2O7/c1-13-17(27)10-9-16(21(30)31)19(13)14(2)34-18-11-15(26)12-28-20(18)29(22(32)35-24(3,4)5)23(33)36-25(6,7)8/h9-12,14H,1-8H3,(H,30,31)/t14-/m1/s1
InChIKeyOYLGXJDGWBTKBP-CQSZACIVSA-N
XLogP6.81
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.42
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid?
The IUPAC name of 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid (CID 121295208) is 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid?
The canonical SMILES for 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid is Cc1c(F)ccc(C(=O)O)c1[C@@H](C)Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid?
The InChIKey is OYLGXJDGWBTKBP-CQSZACIVSA-N. The full InChI is InChI=1S/C25H30BrFN2O7/c1-13-17(27)10-9-16(21(30)31)19(13)14(2)34-18-11-15(26)12-28-20(18)29(22(32)35-24(3,4)5)23(33)36-25(6,7)8/h9-12,14H,1-8H3,(H,30,31)/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid?
2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid has a molecular weight of 569.42 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 121295208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).