2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid

C29H32F4N2O5 — CID 162594459

About 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid

2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid (PubChem CID 162594459) has the molecular formula C29H32F4N2O5 and a molecular weight of 564.58 g/mol. Its IUPAC name is 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid
• PubChem CID: 162594459
• Molecular Formula: C29H32F4N2O5
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.22
• IUPAC Name: 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid
• SMILES: Cc1nc2c(c(-c3c(C)c4c(c(F)c3OC(C)(C)C)OCCC4)c1CC(=O)O)C=C(C(=O)NCCC(F)(F)F)C2
• InChI: InChI=1S/C29H32F4N2O5/c1-14-17-7-6-10-39-25(17)24(30)26(40-28(3,4)5)22(14)23-18(13-21(36)37)15(2)35-20-12-16(11-19(20)23)27(38)34-9-8-29(31,32)33/h11H,6-10,12-13H2,1-5H3,(H,34,38)(H,36,37)
• InChIKey: LDJFJPGTXCZTLH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid?

The IUPAC name of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid (CID 162594459) is 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid.

What is the SMILES notation for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid?

The canonical SMILES for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid is Cc1nc2c(c(-c3c(C)c4c(c(F)c3OC(C)(C)C)OCCC4)c1CC(=O)O)C=C(C(=O)NCCC(F)(F)F)C2.

What is the InChIKey of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid?

The InChIKey is LDJFJPGTXCZTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N2O5/c1-14-17-7-6-10-39-25(17)24(30)26(40-28(3,4)5)22(14)23-18(13-21(36)37)15(2)35-20-12-16(11-19(20)23)27(38)34-9-8-29(31,32)33/h11H,6-10,12-13H2,1-5H3,(H,34,38)(H,36,37).

What are the key properties of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid?

2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid has a molecular weight of 564.58 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-2-methyl-6-(3,3,3-trifluoropropylcarbamoyl)-7H-cyclopenta[b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 162594459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).