2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

C31H35FN2O5 — CID 142410886

About 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 142410886) has the molecular formula C31H35FN2O5 and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
• PubChem CID: 142410886
• Molecular Formula: C31H35FN2O5
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.25
• IUPAC Name: 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
• SMILES: Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CCC2Nc1cc2c(cn1)[C@H](CC(=O)O)CO2
• InChI: InChI=1S/C31H35FN2O5/c1-17-11-20(38-10-9-31(3,4)37)12-18(2)29(17)21-5-7-24(32)30-22(21)6-8-25(30)34-27-14-26-23(15-33-27)19(16-39-26)13-28(35)36/h5,7,11-12,14-15,19,25,37H,6,8-10,13,16H2,1-4H3,(H,33,34)(H,35,36)/t19-,25?/m1/s1
• InChIKey: BMGLUFUOUCEDQJ-OEPVSBQMSA-N
• XLogP: 6.09
• TPSA: 100.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (CID 142410886) is 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CCC2Nc1cc2c(cn1)[C@H](CC(=O)O)CO2.

What is the InChIKey of 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The InChIKey is BMGLUFUOUCEDQJ-OEPVSBQMSA-N. The full InChI is InChI=1S/C31H35FN2O5/c1-17-11-20(38-10-9-31(3,4)37)12-18(2)29(17)21-5-7-24(32)30-22(21)6-8-25(30)34-27-14-26-23(15-33-27)19(16-39-26)13-28(35)36/h5,7,11-12,14-15,19,25,37H,6,8-10,13,16H2,1-4H3,(H,33,34)(H,35,36)/t19-,25?/m1/s1.

What are the key properties of 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 534.63 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 142410886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).