(2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H39F3N2O5 — CID 118648305

IUPAC(2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)N2CCCC(F)(F)C2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C32H39F3N2O5/c1-17-20-9-7-12-41-27(20)24(33)13-21(17)25-18(2)22-14-37(30(40)36-11-8-10-32(34,35)16-36)15-23(22)19(3)26(25)28(29(38)39)42-31(4,5)6/h13,28H,7-12,14-16H2,1-6H3,(H,38,39)/t28-/m0/s1
InChIKeyFPMTWALRSRBEDB-NDEPHWFRSA-N
MW588.67 g/mol
LogP6.85
Rot. Bonds4

About (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648305) has the molecular formula C32H39F3N2O5 and a molecular weight of 588.67 g/mol. Its IUPAC name is (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648305
Molecular FormulaC32H39F3N2O5
Molecular Weight588.67 g/mol
Exact Mass588.28
IUPAC Name(2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)N2CCCC(F)(F)C2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C32H39F3N2O5/c1-17-20-9-7-12-41-27(20)24(33)13-21(17)25-18(2)22-14-37(30(40)36-11-8-10-32(34,35)16-36)15-23(22)19(3)26(25)28(29(38)39)42-31(4,5)6/h13,28H,7-12,14-16H2,1-6H3,(H,38,39)/t28-/m0/s1
InChIKeyFPMTWALRSRBEDB-NDEPHWFRSA-N
XLogP6.85
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648305) is (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)N2CCCC(F)(F)C2)C3)cc(F)c2c1CCCO2.
What is the InChIKey of (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FPMTWALRSRBEDB-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39F3N2O5/c1-17-20-9-7-12-41-27(20)24(33)13-21(17)25-18(2)22-14-37(30(40)36-11-8-10-32(34,35)16-36)15-23(22)19(3)26(25)28(29(38)39)42-31(4,5)6/h13,28H,7-12,14-16H2,1-6H3,(H,38,39)/t28-/m0/s1.
What are the key properties of (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 588.67 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).