2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C140H152Cl3F15N22O19S4 — CID 159698482

IUPAC2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCOC(=O)C1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(S(C)(=O)=O)n3)CC2)CN1C(=O)OCc1ccccc1.CSc1nc(Cl)cc(O[C@H](c2ccc(C3CCCCC3)cc2-n2ccc(C)n2)C(F)(F)F)n1.Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](O)C(F)(F)F)n1.Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](Oc2cc(Cl)nc(S(C)(=O)=O)n2)C(F)(F)F)n1.Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(S(C)(=O)=O)n2)C(F)(F)F)n1
InChIInChI=1S/C40H45F3N6O7S.C36H38ClF3N6O7S.C23H24ClF3N4O3S.C23H24ClF3N4OS.C18H21F3N2O/c1-26-15-18-49(46-26)31-21-29(28-11-7-4-8-12-28)13-14-30(31)35(40(41,42)43)56-34-22-33(44-37(45-34)57(2,53)54)47-19-16-39(17-20-47)23-32(36(50)51)48(25-39)38(52)55-24-27-9-5-3-6-10-27;1-4-51-32(47)28-20-35(22-45(28)34(48)52-21-24-8-6-5-7-9-24)13-16-44(17-14-35)29-19-30(42-33(41-29)54(3,49)50)53-31(36(38,39)40)26-11-10-25(37)18-27(26)46-15-12-23(2)43-46;1-14-10-11-31(30-14)18-12-16(15-6-4-3-5-7-15)8-9-17(18)21(23(25,26)27)34-20-13-19(24)28-22(29-20)35(2,32)33;1-14-10-11-31(30-14)18-12-16(15-6-4-3-5-7-15)8-9-17(18)21(23(25,26)27)32-20-13-19(24)28-22(29-20)33-2;1-12-9-10-23(22-12)16-11-14(13-5-3-2-4-6-13)7-8-15(16)17(24)18(19,20)21/h3,5-6,9-10,13-15,18,21-22,28,32,35H,4,7-8,11-12,16-17,19-20,23-25H2,1-2H3,(H,50,51);5-12,15,18-19,28,31H,4,13-14,16-17,20-22H2,1-3H3;8-13,15,21H,3-7H2,1-2H3;8-13,15,21H,3-7H2,1-2H3;7-11,13,17,24H,2-6H2,1H3/t32?,35-;28?,31-;2*21-;17-/m11111/s1
InChIKeyMXHYJDPXFYAMIH-YZUUYPPXSA-N
MW2966.49 g/mol
LogP31.12
Rot. Bonds35

About 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 159698482) has the molecular formula C140H152Cl3F15N22O19S4 and a molecular weight of 2966.49 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID159698482
Molecular FormulaC140H152Cl3F15N22O19S4
Molecular Weight2966.49 g/mol
Exact Mass2962.93
IUPAC Name2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCOC(=O)C1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(S(C)(=O)=O)n3)CC2)CN1C(=O)OCc1ccccc1.CSc1nc(Cl)cc(O[C@H](c2ccc(C3CCCCC3)cc2-n2ccc(C)n2)C(F)(F)F)n1.Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](O)C(F)(F)F)n1.Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](Oc2cc(Cl)nc(S(C)(=O)=O)n2)C(F)(F)F)n1.Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(S(C)(=O)=O)n2)C(F)(F)F)n1
InChIInChI=1S/C40H45F3N6O7S.C36H38ClF3N6O7S.C23H24ClF3N4O3S.C23H24ClF3N4OS.C18H21F3N2O/c1-26-15-18-49(46-26)31-21-29(28-11-7-4-8-12-28)13-14-30(31)35(40(41,42)43)56-34-22-33(44-37(45-34)57(2,53)54)47-19-16-39(17-20-47)23-32(36(50)51)48(25-39)38(52)55-24-27-9-5-3-6-10-27;1-4-51-32(47)28-20-35(22-45(28)34(48)52-21-24-8-6-5-7-9-24)13-16-44(17-14-35)29-19-30(42-33(41-29)54(3,49)50)53-31(36(38,39)40)26-11-10-25(37)18-27(26)46-15-12-23(2)43-46;1-14-10-11-31(30-14)18-12-16(15-6-4-3-5-7-15)8-9-17(18)21(23(25,26)27)34-20-13-19(24)28-22(29-20)35(2,32)33;1-14-10-11-31(30-14)18-12-16(15-6-4-3-5-7-15)8-9-17(18)21(23(25,26)27)32-20-13-19(24)28-22(29-20)33-2;1-12-9-10-23(22-12)16-11-14(13-5-3-2-4-6-13)7-8-15(16)17(24)18(19,20)21/h3,5-6,9-10,13-15,18,21-22,28,32,35H,4,7-8,11-12,16-17,19-20,23-25H2,1-2H3,(H,50,51);5-12,15,18-19,28,31H,4,13-14,16-17,20-22H2,1-3H3;8-13,15,21H,3-7H2,1-2H3;8-13,15,21H,3-7H2,1-2H3;7-11,13,17,24H,2-6H2,1H3/t32?,35-;28?,31-;2*21-;17-/m11111/s1
InChIKeyMXHYJDPXFYAMIH-YZUUYPPXSA-N
XLogP31.12
TPSA480.95 Ų
H-Bond Donors2
H-Bond Acceptors39
Rotatable Bonds35
Heavy Atoms203
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002966.49
LogP ≤ 531.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 159698482) is 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCOC(=O)C1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(S(C)(=O)=O)n3)CC2)CN1C(=O)OCc1ccccc1.CSc1nc(Cl)cc(O[C@H](c2ccc(C3CCCCC3)cc2-n2ccc(C)n2)C(F)(F)F)n1.Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](O)C(F)(F)F)n1.Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](Oc2cc(Cl)nc(S(C)(=O)=O)n2)C(F)(F)F)n1.Cc1ccn(-c2cc(C3CCCCC3)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(S(C)(=O)=O)n2)C(F)(F)F)n1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is MXHYJDPXFYAMIH-YZUUYPPXSA-N. The full InChI is InChI=1S/C40H45F3N6O7S.C36H38ClF3N6O7S.C23H24ClF3N4O3S.C23H24ClF3N4OS.C18H21F3N2O/c1-26-15-18-49(46-26)31-21-29(28-11-7-4-8-12-28)13-14-30(31)35(40(41,42)43)56-34-22-33(44-37(45-34)57(2,53)54)47-19-16-39(17-20-47)23-32(36(50)51)48(25-39)38(52)55-24-27-9-5-3-6-10-27;1-4-51-32(47)28-20-35(22-45(28)34(48)52-21-24-8-6-5-7-9-24)13-16-44(17-14-35)29-19-30(42-33(41-29)54(3,49)50)53-31(36(38,39)40)26-11-10-25(37)18-27(26)46-15-12-23(2)43-46;1-14-10-11-31(30-14)18-12-16(15-6-4-3-5-7-15)8-9-17(18)21(23(25,26)27)34-20-13-19(24)28-22(29-20)35(2,32)33;1-14-10-11-31(30-14)18-12-16(15-6-4-3-5-7-15)8-9-17(18)21(23(25,26)27)32-20-13-19(24)28-22(29-20)33-2;1-12-9-10-23(22-12)16-11-14(13-5-3-2-4-6-13)7-8-15(16)17(24)18(19,20)21/h3,5-6,9-10,13-15,18,21-22,28,32,35H,4,7-8,11-12,16-17,19-20,23-25H2,1-2H3,(H,50,51);5-12,15,18-19,28,31H,4,13-14,16-17,20-22H2,1-3H3;8-13,15,21H,3-7H2,1-2H3;8-13,15,21H,3-7H2,1-2H3;7-11,13,17,24H,2-6H2,1H3/t32?,35-;28?,31-;2*21-;17-/m11111/s1.
What are the key properties of 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 2966.49 g/mol, XLogP of 31.12, 35 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-ethyl 8-[6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfanylpyrimidine;4-chloro-6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidine;(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol;8-[6-[(1R)-1-[4-cyclohexyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 159698482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).