(2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid

C28H28FNO4 — CID 118144953

About (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid (PubChem CID 118144953) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid
• PubChem CID: 118144953
• Molecular Formula: C28H28FNO4
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.20
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid
• SMILES: COc1ccc(F)c(-c2ccc3c(n2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1
• InChI: InChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-6-7-17)18-4-3-5-20(14-18)34-26-13-12-24-21(26)9-11-25(30-24)22-15-19(33-2)8-10-23(22)29/h3-5,8-11,14-17,26-27H,6-7,12-13H2,1-2H3,(H,31,32)/t16-,26+,27-/m0/s1
• InChIKey: VQDHDZKTXGXQFV-GENHPLMOSA-N
• XLogP: 6.18
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid (CID 118144953) is (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc3c(n2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid?

The InChIKey is VQDHDZKTXGXQFV-GENHPLMOSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-6-7-17)18-4-3-5-20(14-18)34-26-13-12-24-21(26)9-11-25(30-24)22-15-19(33-2)8-10-23(22)29/h3-5,8-11,14-17,26-27H,6-7,12-13H2,1-2H3,(H,31,32)/t16-,26+,27-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[3-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-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-[[(5R)-2-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118144953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).