(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid

C28H28FNO4 — CID 155565379

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c(F)cn1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-6-7-17)20-4-3-5-21(13-20)34-25-11-9-18-12-19(8-10-22(18)25)23-14-26(33-2)30-15-24(23)29/h3-5,8,10,12-17,25,27H,6-7,9,11H2,1-2H3,(H,31,32)/t16-,25+,27-/m0/s1
InChIKeyHSJHRYDPAFKPPT-FQICASNESA-N
MW461.53 g/mol
LogP6.18
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid (PubChem CID 155565379) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
PubChem CID155565379
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c(F)cn1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-6-7-17)20-4-3-5-21(13-20)34-25-11-9-18-12-19(8-10-22(18)25)23-14-26(33-2)30-15-24(23)29/h3-5,8,10,12-17,25,27H,6-7,9,11H2,1-2H3,(H,31,32)/t16-,25+,27-/m0/s1
InChIKeyHSJHRYDPAFKPPT-FQICASNESA-N
XLogP6.18
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid (CID 155565379) is (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid is COc1cc(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
The InChIKey is HSJHRYDPAFKPPT-FQICASNESA-N. The full InChI is InChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-6-7-17)20-4-3-5-21(13-20)34-25-11-9-18-12-19(8-10-22(18)25)23-14-26(33-2)30-15-24(23)29/h3-5,8,10,12-17,25,27H,6-7,9,11H2,1-2H3,(H,31,32)/t16-,25+,27-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid has a molecular weight of 461.53 g/mol, XLogP of 6.18, 8 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-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155565379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).