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

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

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Related Compounds

tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylate
CID 90215503
propan-2-yl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate
CID 148916578
5-bromo-3-[(1S)-1-(2,6-difluorophenyl)ethoxy]pyridin-2-amine
CID 164858653
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
CID 175661863
2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-3-methylbenzoic acid
CID 167742201
5-bromo-3-[1-(3,5-difluoro-4-pyridinyl)ethoxy]pyridin-2-amine
CID 170429363
5-bromo-2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 114046913
tert-butyl N-[(2-bromo-3-fluoro-6-propan-2-yloxyphenyl)methyl]-N-ethylcarbamate
CID 175491921
tert-butyl N-[4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-[[1-(oxan-4-yl)pyrazol-4-yl]carbamoyl]pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90326868
6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2,6-dichloro-3-fluorophenyl)methoxy]pyridazine-3-carboxylic acid
CID 122490691

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).