(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C131H151ClF12N28O16 — CID 160666628

IUPAC(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESC/C=C/c1ccc([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCC)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.CCCc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.CCCc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OCC)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H42F3N7O5.C35H37ClF3N7O5.C30H38F3N7O3.C28H34F3N7O3/c1-4-9-26-12-13-28(29(20-26)48-17-14-25(3)45-48)33(38(39,40)41)53-32-21-31(43-35(42)44-32)46-18-15-37(16-19-46)22-30(34(49)51-5-2)47(24-37)36(50)52-23-27-10-7-6-8-11-27;1-3-49-31(47)27-19-34(21-45(27)33(48)50-20-23-7-5-4-6-8-23)12-15-44(16-13-34)28-18-29(42-32(40)41-28)51-30(35(37,38)39)25-10-9-24(36)17-26(25)46-14-11-22(2)43-46;1-4-6-20-7-8-21(23(15-20)40-12-9-19(3)38-40)26(30(31,32)33)43-25-16-24(36-28(34)37-25)39-13-10-29(11-14-39)17-22(35-18-29)27(41)42-5-2;1-3-4-18-5-6-19(21(13-18)38-10-7-17(2)36-38)24(28(29,30)31)41-23-14-22(34-26(32)35-23)37-11-8-27(9-12-37)15-20(25(39)40)33-16-27/h4,6-14,17,20-21,30,33H,5,15-16,18-19,22-24H2,1-3H3,(H2,42,43,44);4-11,14,17-18,27,30H,3,12-13,15-16,19-21H2,1-2H3,(H2,40,41,42);7-9,12,15-16,22,26,35H,4-6,10-11,13-14,17-18H2,1-3H3,(H2,34,36,37);5-7,10,13-14,20,24,33H,3-4,8-9,11-12,15-16H2,1-2H3,(H,39,40)(H2,32,34,35)/b9-4+;;;/t30-,33+;27-,30+;22-,26+;20-,24+/m0000/s1
InChIKeyRMJQVOOOGRQWDF-UNHFFPGGSA-N
MW2637.26 g/mol
LogP22.20
Rot. Bonds36

About (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 160666628) has the molecular formula C131H151ClF12N28O16 and a molecular weight of 2637.26 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Name(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID160666628
Molecular FormulaC131H151ClF12N28O16
Molecular Weight2637.26 g/mol
Exact Mass2635.14
IUPAC Name(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESC/C=C/c1ccc([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCC)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.CCCc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.CCCc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OCC)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H42F3N7O5.C35H37ClF3N7O5.C30H38F3N7O3.C28H34F3N7O3/c1-4-9-26-12-13-28(29(20-26)48-17-14-25(3)45-48)33(38(39,40)41)53-32-21-31(43-35(42)44-32)46-18-15-37(16-19-46)22-30(34(49)51-5-2)47(24-37)36(50)52-23-27-10-7-6-8-11-27;1-3-49-31(47)27-19-34(21-45(27)33(48)50-20-23-7-5-4-6-8-23)12-15-44(16-13-34)28-18-29(42-32(40)41-28)51-30(35(37,38)39)25-10-9-24(36)17-26(25)46-14-11-22(2)43-46;1-4-6-20-7-8-21(23(15-20)40-12-9-19(3)38-40)26(30(31,32)33)43-25-16-24(36-28(34)37-25)39-13-10-29(11-14-39)17-22(35-18-29)27(41)42-5-2;1-3-4-18-5-6-19(21(13-18)38-10-7-17(2)36-38)24(28(29,30)31)41-23-14-22(34-26(32)35-23)37-11-8-27(9-12-37)15-20(25(39)40)33-16-27/h4,6-14,17,20-21,30,33H,5,15-16,18-19,22-24H2,1-3H3,(H2,42,43,44);4-11,14,17-18,27,30H,3,12-13,15-16,19-21H2,1-2H3,(H2,40,41,42);7-9,12,15-16,22,26,35H,4-6,10-11,13-14,17-18H2,1-3H3,(H2,34,36,37);5-7,10,13-14,20,24,33H,3-4,8-9,11-12,15-16H2,1-2H3,(H,39,40)(H2,32,34,35)/b9-4+;;;/t30-,33+;27-,30+;22-,26+;20-,24+/m0000/s1
InChIKeyRMJQVOOOGRQWDF-UNHFFPGGSA-N
XLogP22.20
TPSA527.70 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds36
Heavy Atoms188
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002637.26
LogP ≤ 522.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 160666628) is (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is C/C=C/c1ccc([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCC)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.CCCc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.CCCc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OCC)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is RMJQVOOOGRQWDF-UNHFFPGGSA-N. The full InChI is InChI=1S/C38H42F3N7O5.C35H37ClF3N7O5.C30H38F3N7O3.C28H34F3N7O3/c1-4-9-26-12-13-28(29(20-26)48-17-14-25(3)45-48)33(38(39,40)41)53-32-21-31(43-35(42)44-32)46-18-15-37(16-19-46)22-30(34(49)51-5-2)47(24-37)36(50)52-23-27-10-7-6-8-11-27;1-3-49-31(47)27-19-34(21-45(27)33(48)50-20-23-7-5-4-6-8-23)12-15-44(16-13-34)28-18-29(42-32(40)41-28)51-30(35(37,38)39)25-10-9-24(36)17-26(25)46-14-11-22(2)43-46;1-4-6-20-7-8-21(23(15-20)40-12-9-19(3)38-40)26(30(31,32)33)43-25-16-24(36-28(34)37-25)39-13-10-29(11-14-39)17-22(35-18-29)27(41)42-5-2;1-3-4-18-5-6-19(21(13-18)38-10-7-17(2)36-38)24(28(29,30)31)41-23-14-22(34-26(32)35-23)37-11-8-27(9-12-37)15-20(25(39)40)33-16-27/h4,6-14,17,20-21,30,33H,5,15-16,18-19,22-24H2,1-3H3,(H2,42,43,44);4-11,14,17-18,27,30H,3,12-13,15-16,19-21H2,1-2H3,(H2,40,41,42);7-9,12,15-16,22,26,35H,4-6,10-11,13-14,17-18H2,1-3H3,(H2,34,36,37);5-7,10,13-14,20,24,33H,3-4,8-9,11-12,15-16H2,1-2H3,(H,39,40)(H2,32,34,35)/b9-4+;;;/t30-,33+;27-,30+;22-,26+;20-,24+/m0000/s1.
What are the key properties of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 2637.26 g/mol, XLogP of 22.20, 36 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[(E)-prop-1-enyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate;ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 160666628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).