(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid

C185H233F14N17O20 — CID 158460397

IUPAC(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESCC(F)(F)c1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(F)(F)c1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(F)(F)c1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.CC(F)(F)c1cccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.CCc1ccccc1[C@H](C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/2C27H34F2N2O3.C27H37N3O2.2C26H31F3N2O3.2C26H33F2N3O3/c2*1-27(28,29)21-9-6-8-20(17-21)25(26(32)33)31-15-14-23(18-31)34-16-5-4-10-22-13-12-19-7-2-3-11-24(19)30-22;1-3-21-9-4-5-12-25(21)26(20(2)31)30-17-15-24(19-30)32-18-7-6-11-23-14-13-22-10-8-16-28-27(22)29-23;2*27-26(28,29)22-10-3-2-9-21(22)24(25(32)33)31-15-14-20(17-31)34-16-6-5-8-19-13-12-18-7-1-4-11-23(18)30-19;2*1-26(27,28)20-10-7-18(8-11-20)23(25(32)33)31-15-13-22(17-31)34-16-3-2-6-21-12-9-19-5-4-14-29-24(19)30-21/h2*6,8-9,12-13,17,23,25H,2-5,7,10-11,14-16,18H2,1H3,(H,32,33);4-5,9,12-14,24,26H,3,6-8,10-11,15-19H2,1-2H3,(H,28,29);2*2-3,9-10,12-13,20,24H,1,4-8,11,14-17H2,(H,32,33);2*7-12,22-23H,2-6,13-17H2,1H3,(H,29,30)(H,32,33)/t23-,25+;23-,25-;24-,26+;20-,24+;20-,24-;22-,23+;22-,23-/m1111111/s1
InChIKeyHFCFEISSGQIQBY-UITJQNOWSA-N
MW3280.97 g/mol
LogP35.39
Rot. Bonds68

About (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid

(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 158460397) has the molecular formula C185H233F14N17O20 and a molecular weight of 3280.97 g/mol. Its IUPAC name is (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
PubChem CID158460397
Molecular FormulaC185H233F14N17O20
Molecular Weight3280.97 g/mol
Exact Mass3278.75
IUPAC Name(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESCC(F)(F)c1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(F)(F)c1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(F)(F)c1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.CC(F)(F)c1cccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.CCc1ccccc1[C@H](C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/2C27H34F2N2O3.C27H37N3O2.2C26H31F3N2O3.2C26H33F2N3O3/c2*1-27(28,29)21-9-6-8-20(17-21)25(26(32)33)31-15-14-23(18-31)34-16-5-4-10-22-13-12-19-7-2-3-11-24(19)30-22;1-3-21-9-4-5-12-25(21)26(20(2)31)30-17-15-24(19-30)32-18-7-6-11-23-14-13-22-10-8-16-28-27(22)29-23;2*27-26(28,29)22-10-3-2-9-21(22)24(25(32)33)31-15-14-20(17-31)34-16-6-5-8-19-13-12-18-7-1-4-11-23(18)30-19;2*1-26(27,28)20-10-7-18(8-11-20)23(25(32)33)31-15-13-22(17-31)34-16-3-2-6-21-12-9-19-5-4-14-29-24(19)30-21/h2*6,8-9,12-13,17,23,25H,2-5,7,10-11,14-16,18H2,1H3,(H,32,33);4-5,9,12-14,24,26H,3,6-8,10-11,15-19H2,1-2H3,(H,28,29);2*2-3,9-10,12-13,20,24H,1,4-8,11,14-17H2,(H,32,33);2*7-12,22-23H,2-6,13-17H2,1H3,(H,29,30)(H,32,33)/t23-,25+;23-,25-;24-,26+;20-,24+;20-,24-;22-,23+;22-,23-/m1111111/s1
InChIKeyHFCFEISSGQIQBY-UITJQNOWSA-N
XLogP35.39
TPSA454.48 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds68
Heavy Atoms236
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003280.97
LogP ≤ 535.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid (CID 158460397) is (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid is CC(F)(F)c1ccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(F)(F)c1ccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)cc1.CC(F)(F)c1cccc([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.CC(F)(F)c1cccc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.CCc1ccccc1[C@H](C(C)=O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)[C@@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)[C@H](c1ccccc1C(F)(F)F)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.
What is the InChIKey of (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is HFCFEISSGQIQBY-UITJQNOWSA-N. The full InChI is InChI=1S/2C27H34F2N2O3.C27H37N3O2.2C26H31F3N2O3.2C26H33F2N3O3/c2*1-27(28,29)21-9-6-8-20(17-21)25(26(32)33)31-15-14-23(18-31)34-16-5-4-10-22-13-12-19-7-2-3-11-24(19)30-22;1-3-21-9-4-5-12-25(21)26(20(2)31)30-17-15-24(19-30)32-18-7-6-11-23-14-13-22-10-8-16-28-27(22)29-23;2*27-26(28,29)22-10-3-2-9-21(22)24(25(32)33)31-15-14-20(17-31)34-16-6-5-8-19-13-12-18-7-1-4-11-23(18)30-19;2*1-26(27,28)20-10-7-18(8-11-20)23(25(32)33)31-15-13-22(17-31)34-16-3-2-6-21-12-9-19-5-4-14-29-24(19)30-21/h2*6,8-9,12-13,17,23,25H,2-5,7,10-11,14-16,18H2,1H3,(H,32,33);4-5,9,12-14,24,26H,3,6-8,10-11,15-19H2,1-2H3,(H,28,29);2*2-3,9-10,12-13,20,24H,1,4-8,11,14-17H2,(H,32,33);2*7-12,22-23H,2-6,13-17H2,1H3,(H,29,30)(H,32,33)/t23-,25+;23-,25-;24-,26+;20-,24+;20-,24-;22-,23+;22-,23-/m1111111/s1.
What are the key properties of (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid?
(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 3280.97 g/mol, XLogP of 35.39, 68 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[3-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 158460397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).