2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

C154H165Cl5F14N10O27 — CID 158814210

IUPAC2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncccc1-c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1Oc1cnc(OC(C)C)c(Cl)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(COc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(OCC2CCN(Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1F.O=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CC2CC1(C(=O)O)C2
InChIInChI=1S/C27H33F2NO4.2C27H32FNO4.C26H26Cl2F4N2O4.C26H25ClFN3O6.C21H17Cl2F5N2O5/c1-14-21(28)8-23(26(32)33)30(14)25(31)20-7-19(18-2-3-18)24(9-22(20)29)34-13-27-10-15-4-16(11-27)6-17(5-15)12-27;28-22-7-23(33-14-26-8-15-3-16(9-26)5-17(4-15)10-26)20(19-1-2-19)6-21(22)24(30)29-13-18-11-27(29,12-18)25(31)32;28-22-9-23(33-13-27-10-14-3-15(11-27)5-16(4-14)12-27)20(17-1-2-17)8-21(22)25(30)29-19-6-18(7-19)24(29)26(31)32;27-17-3-4-19(26(30,31)32)16(10-17)13-33-8-5-15(6-9-33)14-38-23-12-21(29)18(11-20(23)28)24(35)34-7-1-2-22(34)25(36)37;1-14(2)36-24-19(27)10-15(13-30-24)37-22-12-20(28)18(25(32)31-9-5-7-21(31)26(33)34)11-17(22)16-6-4-8-29-23(16)35-3;22-13-6-12(18(31)30-3-1-2-16(30)19(32)33)15(24)4-10(13)8-34-11-5-14(23)17(29-7-11)35-9-21(27,28)20(25)26/h7,9,14-18,21,23H,2-6,8,10-13H2,1H3,(H,32,33);6-7,15-19H,1-5,8-14H2,(H,31,32);8-9,14-19,24H,1-7,10-13H2,(H,31,32);3-4,10-12,15,22H,1-2,5-9,13-14H2,(H,36,37);4,6,8,10-14,21H,5,7,9H2,1-3H3,(H,33,34);4-7,16,20H,1-3,8-9H2,(H,32,33)/t14-,15?,16?,17?,21+,23-,27?;;14?,15?,16?,18?,19?,24-,27?;22-;21-;16-/m0.0000/s1
InChIKeyIVBIMSRSTQHACJ-JDDJQDTCSA-N
MW3031.29 g/mol
LogP31.72
Rot. Bonds42

About 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 158814210) has the molecular formula C154H165Cl5F14N10O27 and a molecular weight of 3031.29 g/mol. Its IUPAC name is 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID158814210
Molecular FormulaC154H165Cl5F14N10O27
Molecular Weight3031.29 g/mol
Exact Mass3027.01
IUPAC Name2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncccc1-c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1Oc1cnc(OC(C)C)c(Cl)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(COc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(OCC2CCN(Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1F.O=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CC2CC1(C(=O)O)C2
InChIInChI=1S/C27H33F2NO4.2C27H32FNO4.C26H26Cl2F4N2O4.C26H25ClFN3O6.C21H17Cl2F5N2O5/c1-14-21(28)8-23(26(32)33)30(14)25(31)20-7-19(18-2-3-18)24(9-22(20)29)34-13-27-10-15-4-16(11-27)6-17(5-15)12-27;28-22-7-23(33-14-26-8-15-3-16(9-26)5-17(4-15)10-26)20(19-1-2-19)6-21(22)24(30)29-13-18-11-27(29,12-18)25(31)32;28-22-9-23(33-13-27-10-14-3-15(11-27)5-16(4-14)12-27)20(17-1-2-17)8-21(22)25(30)29-19-6-18(7-19)24(29)26(31)32;27-17-3-4-19(26(30,31)32)16(10-17)13-33-8-5-15(6-9-33)14-38-23-12-21(29)18(11-20(23)28)24(35)34-7-1-2-22(34)25(36)37;1-14(2)36-24-19(27)10-15(13-30-24)37-22-12-20(28)18(25(32)31-9-5-7-21(31)26(33)34)11-17(22)16-6-4-8-29-23(16)35-3;22-13-6-12(18(31)30-3-1-2-16(30)19(32)33)15(24)4-10(13)8-34-11-5-14(23)17(29-7-11)35-9-21(27,28)20(25)26/h7,9,14-18,21,23H,2-6,8,10-13H2,1H3,(H,32,33);6-7,15-19H,1-5,8-14H2,(H,31,32);8-9,14-19,24H,1-7,10-13H2,(H,31,32);3-4,10-12,15,22H,1-2,5-9,13-14H2,(H,36,37);4,6,8,10-14,21H,5,7,9H2,1-3H3,(H,33,34);4-7,16,20H,1-3,8-9H2,(H,32,33)/t14-,15?,16?,17?,21+,23-,27?;;14?,15?,16?,18?,19?,24-,27?;22-;21-;16-/m0.0000/s1
InChIKeyIVBIMSRSTQHACJ-JDDJQDTCSA-N
XLogP31.72
TPSA470.64 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003031.29
LogP ≤ 531.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 158814210) is 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ncccc1-c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1Oc1cnc(OC(C)C)c(Cl)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(COc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(OCC2CCN(Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1F.O=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)N1CC2CC1(C(=O)O)C2.
What is the InChIKey of 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IVBIMSRSTQHACJ-JDDJQDTCSA-N. The full InChI is InChI=1S/C27H33F2NO4.2C27H32FNO4.C26H26Cl2F4N2O4.C26H25ClFN3O6.C21H17Cl2F5N2O5/c1-14-21(28)8-23(26(32)33)30(14)25(31)20-7-19(18-2-3-18)24(9-22(20)29)34-13-27-10-15-4-16(11-27)6-17(5-15)12-27;28-22-7-23(33-14-26-8-15-3-16(9-26)5-17(4-15)10-26)20(19-1-2-19)6-21(22)24(30)29-13-18-11-27(29,12-18)25(31)32;28-22-9-23(33-13-27-10-14-3-15(11-27)5-16(4-14)12-27)20(17-1-2-17)8-21(22)25(30)29-19-6-18(7-19)24(29)26(31)32;27-17-3-4-19(26(30,31)32)16(10-17)13-33-8-5-15(6-9-33)14-38-23-12-21(29)18(11-20(23)28)24(35)34-7-1-2-22(34)25(36)37;1-14(2)36-24-19(27)10-15(13-30-24)37-22-12-20(28)18(25(32)31-9-5-7-21(31)26(33)34)11-17(22)16-6-4-8-29-23(16)35-3;22-13-6-12(18(31)30-3-1-2-16(30)19(32)33)15(24)4-10(13)8-34-11-5-14(23)17(29-7-11)35-9-21(27,28)20(25)26/h7,9,14-18,21,23H,2-6,8,10-13H2,1H3,(H,32,33);6-7,15-19H,1-5,8-14H2,(H,31,32);8-9,14-19,24H,1-7,10-13H2,(H,31,32);3-4,10-12,15,22H,1-2,5-9,13-14H2,(H,36,37);4,6,8,10-14,21H,5,7,9H2,1-3H3,(H,33,34);4-7,16,20H,1-3,8-9H2,(H,32,33)/t14-,15?,16?,17?,21+,23-,27?;;14?,15?,16?,18?,19?,24-,27?;22-;21-;16-/m0.0000/s1.
What are the key properties of 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 3031.29 g/mol, XLogP of 31.72, 42 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid;(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158814210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).