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

C32H31FN2O5 — CID 86697399

IUPAC2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCc2ccn(C)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C32H31FN2O5/c1-18-12-23(38-17-21-10-11-35(3)34-21)13-19(2)31(18)25-6-8-27(33)32-26(25)7-9-28(32)40-22-4-5-24-20(14-30(36)37)16-39-29(24)15-22/h4-6,8,10-13,15,20,28H,7,9,14,16-17H2,1-3H3,(H,36,37)/t20-,28-/m1/s1
InChIKeyMCIHAEIXYUDBIQ-PIIWDFAUSA-N
MW542.61 g/mol
LogP6.44
Rot. Bonds8

About 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]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-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86697399) has the molecular formula C32H31FN2O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]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-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID86697399
Molecular FormulaC32H31FN2O5
Molecular Weight542.61 g/mol
Exact Mass542.22
IUPAC Name2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCc2ccn(C)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C32H31FN2O5/c1-18-12-23(38-17-21-10-11-35(3)34-21)13-19(2)31(18)25-6-8-27(33)32-26(25)7-9-28(32)40-22-4-5-24-20(14-30(36)37)16-39-29(24)15-22/h4-6,8,10-13,15,20,28H,7,9,14,16-17H2,1-3H3,(H,36,37)/t20-,28-/m1/s1
InChIKeyMCIHAEIXYUDBIQ-PIIWDFAUSA-N
XLogP6.44
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]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-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86697399) is 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]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-[(1-methylpyrazol-3-yl)methoxy]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-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCc2ccn(C)n2)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-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is MCIHAEIXYUDBIQ-PIIWDFAUSA-N. The full InChI is InChI=1S/C32H31FN2O5/c1-18-12-23(38-17-21-10-11-35(3)34-21)13-19(2)31(18)25-6-8-27(33)32-26(25)7-9-28(32)40-22-4-5-24-20(14-30(36)37)16-39-29(24)15-22/h4-6,8,10-13,15,20,28H,7,9,14,16-17H2,1-3H3,(H,36,37)/t20-,28-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]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-[(1-methylpyrazol-3-yl)methoxy]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 542.61 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]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 86697399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).