(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one

C160H139BF24N18O11 — CID 162156661

IUPAC(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(=O)O)c3c2COC3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3O)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2nccnc2C(CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C34H33BF6N4O3.C33H30F6N4O.C32H26F6N4O2.C31H25F3N2O.C30H25F3N4O4/c1-19(42)27-15-21(8-9-29(27)38)26-7-6-10-43-30(26)22(11-20-12-23(36)16-24(37)13-20)14-25(46)17-45-18-28(31(44-45)34(39,40)41)35-47-32(2,3)33(4,5)48-35;1-19(40)28-16-21(9-10-29(28)36)26-7-5-11-41-31(26)22(12-20-13-23(34)17-24(35)14-20)15-25(44)18-43-30-8-4-2-3-6-27(30)32(42-43)33(37,38)39;1-15(39)23-11-17(4-5-26(23)35)22-3-2-6-40-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(43)14-42-29-24-13-25(24)30(44)27(29)31(41-42)32(36,37)38;1-19-2-4-22(5-3-19)30-31(36-11-10-35-30)24(12-20-13-26(33)17-27(34)14-20)16-28(37)15-23-7-6-21-8-9-25(32)18-29(21)23;1-16(34)24-11-18(4-5-26(24)33)23-3-2-6-35-28(23)19(7-17-8-20(31)12-21(32)9-17)10-22(38)13-37-27-15-41-14-25(27)29(36-37)30(39)40/h6-10,12-13,15-16,18,22H,1,11,14,17,42H2,2-5H3;5,7,9-11,13-14,16-17,22H,1-4,6,8,12,15,18,40H2;2-6,8-9,11-12,18,24-25,30,44H,1,7,10,13-14,39H2;2-5,7-11,13-14,17-18,24H,6,12,15-16H2,1H3;2-6,8-9,11-12,19H,1,7,10,13-15,34H2,(H,39,40)/t2*22-;18-,24?,25?,30?;;19-/m111.1/s1
InChIKeyZLXMZFDOBNXDMU-VJJRPGGKSA-N
MW2956.75 g/mol
LogP32.80
Rot. Bonds46

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one (PubChem CID 162156661) has the molecular formula C160H139BF24N18O11 and a molecular weight of 2956.75 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
PubChem CID162156661
Molecular FormulaC160H139BF24N18O11
Molecular Weight2956.75 g/mol
Exact Mass2955.06
IUPAC Name(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(=O)O)c3c2COC3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3O)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2nccnc2C(CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C34H33BF6N4O3.C33H30F6N4O.C32H26F6N4O2.C31H25F3N2O.C30H25F3N4O4/c1-19(42)27-15-21(8-9-29(27)38)26-7-6-10-43-30(26)22(11-20-12-23(36)16-24(37)13-20)14-25(46)17-45-18-28(31(44-45)34(39,40)41)35-47-32(2,3)33(4,5)48-35;1-19(40)28-16-21(9-10-29(28)36)26-7-5-11-41-31(26)22(12-20-13-23(34)17-24(35)14-20)15-25(44)18-43-30-8-4-2-3-6-27(30)32(42-43)33(37,38)39;1-15(39)23-11-17(4-5-26(23)35)22-3-2-6-40-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(43)14-42-29-24-13-25(24)30(44)27(29)31(41-42)32(36,37)38;1-19-2-4-22(5-3-19)30-31(36-11-10-35-30)24(12-20-13-26(33)17-27(34)14-20)16-28(37)15-23-7-6-21-8-9-25(32)18-29(21)23;1-16(34)24-11-18(4-5-26(24)33)23-3-2-6-35-28(23)19(7-17-8-20(31)12-21(32)9-17)10-22(38)13-37-27-15-41-14-25(27)29(36-37)30(39)40/h6-10,12-13,15-16,18,22H,1,11,14,17,42H2,2-5H3;5,7,9-11,13-14,16-17,22H,1-4,6,8,12,15,18,40H2;2-6,8-9,11-12,18,24-25,30,44H,1,7,10,13-14,39H2;2-5,7-11,13-14,17-18,24H,6,12,15-16H2,1H3;2-6,8-9,11-12,19H,1,7,10,13-15,34H2,(H,39,40)/t2*22-;18-,24?,25?,30?;;19-/m111.1/s1
InChIKeyZLXMZFDOBNXDMU-VJJRPGGKSA-N
XLogP32.80
TPSA423.27 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002956.75
LogP ≤ 532.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?
The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one (CID 162156661) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(=O)O)c3c2COC3)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3O)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2nccnc2C(CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)cc1.
What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?
The InChIKey is ZLXMZFDOBNXDMU-VJJRPGGKSA-N. The full InChI is InChI=1S/C34H33BF6N4O3.C33H30F6N4O.C32H26F6N4O2.C31H25F3N2O.C30H25F3N4O4/c1-19(42)27-15-21(8-9-29(27)38)26-7-6-10-43-30(26)22(11-20-12-23(36)16-24(37)13-20)14-25(46)17-45-18-28(31(44-45)34(39,40)41)35-47-32(2,3)33(4,5)48-35;1-19(40)28-16-21(9-10-29(28)36)26-7-5-11-41-31(26)22(12-20-13-23(34)17-24(35)14-20)15-25(44)18-43-30-8-4-2-3-6-27(30)32(42-43)33(37,38)39;1-15(39)23-11-17(4-5-26(23)35)22-3-2-6-40-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(43)14-42-29-24-13-25(24)30(44)27(29)31(41-42)32(36,37)38;1-19-2-4-22(5-3-19)30-31(36-11-10-35-30)24(12-20-13-26(33)17-27(34)14-20)16-28(37)15-23-7-6-21-8-9-25(32)18-29(21)23;1-16(34)24-11-18(4-5-26(24)33)23-3-2-6-35-28(23)19(7-17-8-20(31)12-21(32)9-17)10-22(38)13-37-27-15-41-14-25(27)29(36-37)30(39)40/h6-10,12-13,15-16,18,22H,1,11,14,17,42H2,2-5H3;5,7,9-11,13-14,16-17,22H,1-4,6,8,12,15,18,40H2;2-6,8-9,11-12,18,24-25,30,44H,1,7,10,13-14,39H2;2-5,7-11,13-14,17-18,24H,6,12,15-16H2,1H3;2-6,8-9,11-12,19H,1,7,10,13-15,34H2,(H,39,40)/t2*22-;18-,24?,25?,30?;;19-/m111.1/s1.
What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one has a molecular weight of 2956.75 g/mol, XLogP of 32.80, 46 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one;1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylic acid;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pentan-2-one;5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one is sourced from PubChem (CID 162156661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).