2-[(3S)-6-[[(1R)-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 142410867

IUPAC2-[(3S)-6-[[(1R)-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
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1cc2c(cn1)[C@H](CC(=O)O)CO2
InChIInChI=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
InChIKeyBMGLUFUOUCEDQJ-KBMIEXCESA-N
MW534.63 g/mol
LogP6.09
Rot. Bonds9

About 2-[(3S)-6-[[(1R)-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-[[(1R)-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 142410867) has the molecular formula C31H35FN2O5 and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-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 Name2-[(3S)-6-[[(1R)-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 CID142410867
Molecular FormulaC31H35FN2O5
Molecular Weight534.63 g/mol
Exact Mass534.25
IUPAC Name2-[(3S)-6-[[(1R)-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
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1cc2c(cn1)[C@H](CC(=O)O)CO2
InChIInChI=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
InChIKeyBMGLUFUOUCEDQJ-KBMIEXCESA-N
XLogP6.09
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(1R)-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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 142410853
4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol
CID 135254505
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163564368
2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123274703
2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123889139
2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123887798
2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77385559
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
2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 123213626
2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123831654

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-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-[[(1R)-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 142410867) is 2-[(3S)-6-[[(1R)-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-[[(1R)-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-[[(1R)-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)c2c1CC[C@H]2Nc1cc2c(cn1)[C@H](CC(=O)O)CO2.
What is the InChIKey of 2-[(3S)-6-[[(1R)-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-KBMIEXCESA-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-[[(1R)-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-[[(1R)-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-[[(1R)-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 142410867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).