2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

C₃₂H₃₀FN₃O₄ — CID 152790909

About 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 152790909) has the molecular formula C₃₂H₃₀FN₃O₄ and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
• PubChem CID: 152790909
• Molecular Formula: C₃₂H₃₀FN₃O₄
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
• SMILES: Cc1cc(-c2ccn(C)c(=O)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cc2c(cn1)[C@H](CC(=O)O)CO2
• InChI: InChI=1S/C32H30FN3O4/c1-17-10-20(27-8-9-36(3)32(39)35-27)11-18(2)30(17)23-6-7-26(33)31-19(4-5-24(23)31)12-22-14-28-25(15-34-22)21(16-40-28)13-29(37)38/h6-11,14-15,19,21H,4-5,12-13,16H2,1-3H3,(H,37,38)/t19-,21+/m0/s1
• InChIKey: SHKMXOIIPQFORI-PZJWPPBQSA-N
• XLogP: 5.49
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (CID 152790909) is 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is Cc1cc(-c2ccn(C)c(=O)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cc2c(cn1)[C@H](CC(=O)O)CO2.

What is the InChIKey of 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The InChIKey is SHKMXOIIPQFORI-PZJWPPBQSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-17-10-20(27-8-9-36(3)32(39)35-27)11-18(2)30(17)23-6-7-26(33)31-19(4-5-24(23)31)12-22-14-28-25(15-34-22)21(16-40-28)13-29(37)38/h6-11,14-15,19,21H,4-5,12-13,16H2,1-3H3,(H,37,38)/t19-,21+/m0/s1.

What are the key properties of 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 539.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 152790909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152790909 — identifiers, structure, computed properties (public domain)

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