2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine

C145H163BrF14N12O18 — CID 167702645

IUPAC2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine
SMILESCCOC(=O)CBr.CCOC(=O)COc1cc(F)c(C=O)c(F)c1.CCOC(=O)COc1cc(F)c([C@@H]2C3=C(C[C@@H](C)N2CC(C)(C)F)c2ccccc2C3)c(F)c1.CCc1cc2ncc(CN3CCN(C(=O)COc4cc(F)c([C@@H]5C6=C(C[C@@H](C)N5CC(C)(C)F)c5ccccc5C6)c(F)c4)CC3)cc2[nH]c1=O.CCc1cc2ncc(CN3CCNCC3)cc2[nH]c1=O.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCC(=O)O)cc2F)N1CC(C)(C)F.C[C@H](CC1=CCc2ccccc21)NCC(C)(C)F.O=Cc1c(F)cc(O)cc1F
InChIInChI=1S/C40H44F3N5O3.C27H30F3NO3.C25H26F3NO3.C16H22FN.C15H20N4O.C11H10F2O4.C7H4F2O2.C4H7BrO2/c1-5-26-17-34-35(45-39(26)50)15-25(20-44-34)21-46-10-12-47(13-11-46)36(49)22-51-28-18-32(41)37(33(42)19-28)38-31-16-27-8-6-7-9-29(27)30(31)14-24(2)48(38)23-40(3,4)43;1-5-33-24(32)14-34-18-12-22(28)25(23(29)13-18)26-21-11-17-8-6-7-9-19(17)20(21)10-16(2)31(26)15-27(3,4)30;1-14-8-18-17-7-5-4-6-15(17)9-19(18)24(29(14)13-25(2,3)28)23-20(26)10-16(11-21(23)27)32-12-22(30)31;1-12(18-11-16(2,3)17)10-14-9-8-13-6-4-5-7-15(13)14;1-2-12-8-13-14(18-15(12)20)7-11(9-17-13)10-19-5-3-16-4-6-19;1-2-16-11(15)6-17-7-3-9(12)8(5-14)10(13)4-7;8-6-1-4(11)2-7(9)5(6)3-10;1-2-7-4(6)3-5/h6-9,15,17-20,24,38H,5,10-14,16,21-23H2,1-4H3,(H,45,50);6-9,12-13,16,26H,5,10-11,14-15H2,1-4H3;4-7,10-11,14,24H,8-9,12-13H2,1-3H3,(H,30,31);4-7,9,12,18H,8,10-11H2,1-3H3;7-9,16H,2-6,10H2,1H3,(H,18,20);3-5H,2,6H2,1H3;1-3,11H;2-3H2,1H3/t24-,38+;16-,26+;14-,24+;12-;;;;/m1111..../s1
InChIKeyYQBMAHAGNNQUHE-JTYQRXSKSA-N
MW2707.84 g/mol
LogP26.28
Rot. Bonds38

About 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine

2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine (PubChem CID 167702645) has the molecular formula C145H163BrF14N12O18 and a molecular weight of 2707.84 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine
PubChem CID167702645
Molecular FormulaC145H163BrF14N12O18
Molecular Weight2707.84 g/mol
Exact Mass2705.12
IUPAC Name2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine
SMILESCCOC(=O)CBr.CCOC(=O)COc1cc(F)c(C=O)c(F)c1.CCOC(=O)COc1cc(F)c([C@@H]2C3=C(C[C@@H](C)N2CC(C)(C)F)c2ccccc2C3)c(F)c1.CCc1cc2ncc(CN3CCN(C(=O)COc4cc(F)c([C@@H]5C6=C(C[C@@H](C)N5CC(C)(C)F)c5ccccc5C6)c(F)c4)CC3)cc2[nH]c1=O.CCc1cc2ncc(CN3CCNCC3)cc2[nH]c1=O.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCC(=O)O)cc2F)N1CC(C)(C)F.C[C@H](CC1=CCc2ccccc21)NCC(C)(C)F.O=Cc1c(F)cc(O)cc1F
InChIInChI=1S/C40H44F3N5O3.C27H30F3NO3.C25H26F3NO3.C16H22FN.C15H20N4O.C11H10F2O4.C7H4F2O2.C4H7BrO2/c1-5-26-17-34-35(45-39(26)50)15-25(20-44-34)21-46-10-12-47(13-11-46)36(49)22-51-28-18-32(41)37(33(42)19-28)38-31-16-27-8-6-7-9-29(27)30(31)14-24(2)48(38)23-40(3,4)43;1-5-33-24(32)14-34-18-12-22(28)25(23(29)13-18)26-21-11-17-8-6-7-9-19(17)20(21)10-16(2)31(26)15-27(3,4)30;1-14-8-18-17-7-5-4-6-15(17)9-19(18)24(29(14)13-25(2,3)28)23-20(26)10-16(11-21(23)27)32-12-22(30)31;1-12(18-11-16(2,3)17)10-14-9-8-13-6-4-5-7-15(13)14;1-2-12-8-13-14(18-15(12)20)7-11(9-17-13)10-19-5-3-16-4-6-19;1-2-16-11(15)6-17-7-3-9(12)8(5-14)10(13)4-7;8-6-1-4(11)2-7(9)5(6)3-10;1-2-7-4(6)3-5/h6-9,15,17-20,24,38H,5,10-14,16,21-23H2,1-4H3,(H,45,50);6-9,12-13,16,26H,5,10-11,14-15H2,1-4H3;4-7,10-11,14,24H,8-9,12-13H2,1-3H3,(H,30,31);4-7,9,12,18H,8,10-11H2,1-3H3;7-9,16H,2-6,10H2,1H3,(H,18,20);3-5H,2,6H2,1H3;1-3,11H;2-3H2,1H3/t24-,38+;16-,26+;14-,24+;12-;;;;/m1111..../s1
InChIKeyYQBMAHAGNNQUHE-JTYQRXSKSA-N
XLogP26.28
TPSA359.56 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002707.84
LogP ≤ 526.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

7-[[4-[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexane-1-carboxylic acid;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one
CID 167544232
4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexane-1-carbaldehyde;[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methanol;7-[[4-[[4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;methyl 4-[[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]methyl]cyclohexane-1-carboxylate
CID 167616054
6-bromohexan-1-ol;4-(6-bromohexoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(6-bromohexoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine
CID 167629408
2-bromoethanol;4-(2-bromoethoxy)-2,6-difluorobenzaldehyde;(1S,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;3-[[4-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one;2,6-difluoro-4-hydroxybenzaldehyde;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine
CID 167708849

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine?
The IUPAC name of 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine (CID 167702645) is 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine is CCOC(=O)CBr.CCOC(=O)COc1cc(F)c(C=O)c(F)c1.CCOC(=O)COc1cc(F)c([C@@H]2C3=C(C[C@@H](C)N2CC(C)(C)F)c2ccccc2C3)c(F)c1.CCc1cc2ncc(CN3CCN(C(=O)COc4cc(F)c([C@@H]5C6=C(C[C@@H](C)N5CC(C)(C)F)c5ccccc5C6)c(F)c4)CC3)cc2[nH]c1=O.CCc1cc2ncc(CN3CCNCC3)cc2[nH]c1=O.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCC(=O)O)cc2F)N1CC(C)(C)F.C[C@H](CC1=CCc2ccccc21)NCC(C)(C)F.O=Cc1c(F)cc(O)cc1F.
What is the InChIKey of 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine?
The InChIKey is YQBMAHAGNNQUHE-JTYQRXSKSA-N. The full InChI is InChI=1S/C40H44F3N5O3.C27H30F3NO3.C25H26F3NO3.C16H22FN.C15H20N4O.C11H10F2O4.C7H4F2O2.C4H7BrO2/c1-5-26-17-34-35(45-39(26)50)15-25(20-44-34)21-46-10-12-47(13-11-46)36(49)22-51-28-18-32(41)37(33(42)19-28)38-31-16-27-8-6-7-9-29(27)30(31)14-24(2)48(38)23-40(3,4)43;1-5-33-24(32)14-34-18-12-22(28)25(23(29)13-18)26-21-11-17-8-6-7-9-19(17)20(21)10-16(2)31(26)15-27(3,4)30;1-14-8-18-17-7-5-4-6-15(17)9-19(18)24(29(14)13-25(2,3)28)23-20(26)10-16(11-21(23)27)32-12-22(30)31;1-12(18-11-16(2,3)17)10-14-9-8-13-6-4-5-7-15(13)14;1-2-12-8-13-14(18-15(12)20)7-11(9-17-13)10-19-5-3-16-4-6-19;1-2-16-11(15)6-17-7-3-9(12)8(5-14)10(13)4-7;8-6-1-4(11)2-7(9)5(6)3-10;1-2-7-4(6)3-5/h6-9,15,17-20,24,38H,5,10-14,16,21-23H2,1-4H3,(H,45,50);6-9,12-13,16,26H,5,10-11,14-15H2,1-4H3;4-7,10-11,14,24H,8-9,12-13H2,1-3H3,(H,30,31);4-7,9,12,18H,8,10-11H2,1-3H3;7-9,16H,2-6,10H2,1H3,(H,18,20);3-5H,2,6H2,1H3;1-3,11H;2-3H2,1H3/t24-,38+;16-,26+;14-,24+;12-;;;;/m1111..../s1.
What are the key properties of 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine?
2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine has a molecular weight of 2707.84 g/mol, XLogP of 26.28, 38 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetic acid;7-[[4-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one;2,6-difluoro-4-hydroxybenzaldehyde;ethyl 2-bromoacetate;ethyl 2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]acetate;ethyl 2-(3,5-difluoro-4-formylphenoxy)acetate;3-ethyl-7-(piperazin-1-ylmethyl)-1H-1,5-naphthyridin-2-one;2-fluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 167702645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).