2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H29FN2O4 — CID 71737972

IUPAC2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(-c2ccnn2C)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C31H29FN2O4/c1-17-12-19(26-10-11-33-34(26)3)13-18(2)30(17)23-6-8-25(32)31-24(23)7-9-27(31)38-21-4-5-22-20(14-29(35)36)16-37-28(22)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16H2,1-3H3,(H,35,36)/t20-,27-/m1/s1
InChIKeyCUFXIODQPGOYBX-NFQMXDRXSA-N
MW512.58 g/mol
LogP6.53
Rot. Bonds6

About 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71737972) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID71737972
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(-c2ccnn2C)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C31H29FN2O4/c1-17-12-19(26-10-11-33-34(26)3)13-18(2)30(17)23-6-8-25(32)31-24(23)7-9-27(31)38-21-4-5-22-20(14-29(35)36)16-37-28(22)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16H2,1-3H3,(H,35,36)/t20-,27-/m1/s1
InChIKeyCUFXIODQPGOYBX-NFQMXDRXSA-N
XLogP6.53
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71737972) is 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(-c2ccnn2C)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is CUFXIODQPGOYBX-NFQMXDRXSA-N. The full InChI is InChI=1S/C31H29FN2O4/c1-17-12-19(26-10-11-33-34(26)3)13-18(2)30(17)23-6-8-25(32)31-24(23)7-9-27(31)38-21-4-5-22-20(14-29(35)36)16-37-28(22)15-21/h4-6,8,10-13,15,20,27H,7,9,14,16H2,1-3H3,(H,35,36)/t20-,27-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 512.58 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71737972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).