(2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C29H27F4NO4 — CID 118638015

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C29H27F4NO4/c1-15(28(35)36)26(17-4-5-17)18-6-3-16-7-12-24(38-25(16)13-18)20-9-11-23(34-27(20)29(31,32)33)21-14-19(37-2)8-10-22(21)30/h3,6,8-11,13-15,17,24,26H,4-5,7,12H2,1-2H3,(H,35,36)/t15-,24?,26-/m0/s1
InChIKeyAVFPWKBQMAQTDB-CBNLTYRUSA-N
MW529.53 g/mol
LogP7.20
Rot. Bonds7

About (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 118638015) has the molecular formula C29H27F4NO4 and a molecular weight of 529.53 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID118638015
Molecular FormulaC29H27F4NO4
Molecular Weight529.53 g/mol
Exact Mass529.19
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C29H27F4NO4/c1-15(28(35)36)26(17-4-5-17)18-6-3-16-7-12-24(38-25(16)13-18)20-9-11-23(34-27(20)29(31,32)33)21-14-19(37-2)8-10-22(21)30/h3,6,8-11,13-15,17,24,26H,4-5,7,12H2,1-2H3,(H,35,36)/t15-,24?,26-/m0/s1
InChIKeyAVFPWKBQMAQTDB-CBNLTYRUSA-N
XLogP7.20
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 118638015) is (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)c(C(F)(F)F)n2)c1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is AVFPWKBQMAQTDB-CBNLTYRUSA-N. The full InChI is InChI=1S/C29H27F4NO4/c1-15(28(35)36)26(17-4-5-17)18-6-3-16-7-12-24(38-25(16)13-18)20-9-11-23(34-27(20)29(31,32)33)21-14-19(37-2)8-10-22(21)30/h3,6,8-11,13-15,17,24,26H,4-5,7,12H2,1-2H3,(H,35,36)/t15-,24?,26-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 529.53 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118638015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).