(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane

C97H118F9N21O11 — CID 159469744

About (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane

(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane (PubChem CID 159469744) has the molecular formula C97H118F9N21O11 and a molecular weight of 1925.13 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane.

Molecular Properties

• Compound Name: (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane
• PubChem CID: 159469744
• Molecular Formula: C97H118F9N21O11
• Molecular Weight: 1925.13 g/mol
• Exact Mass: 1923.92
• IUPAC Name: (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane
• SMILES: C.C/C=C/c1ccc(-n2ccc(C)n2)c([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCC)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c1.CCCc1ccc(-n2ccc(C)n2)c([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1.CCCc1ccc(-n2ccc(C)n2)c([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OCC)C4)nc(N)n2)C(F)(F)F)c1
• InChI: InChI=1S/C38H42F3N7O5.C30H38F3N7O3.C28H34F3N7O3.CH4/c1-4-9-26-12-13-29(48-17-14-25(3)45-48)28(20-26)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;1-4-6-20-7-8-23(40-12-9-19(3)38-40)21(15-20)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;1-3-4-18-5-6-21(38-10-7-17(2)36-38)19(13-18)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);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);1H4/b9-4+;;;/t30-,33+;22-,26+;20-,24+;/m000./s1
• InChIKey: LVQPPLVUPXXHHH-ZOFDVQMTSA-N
• XLogP: 16.39
• TPSA: 389.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1925.13
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

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)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane?

The IUPAC name of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane (CID 159469744) is (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane.

What is the SMILES notation for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane?

The canonical SMILES for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane is C.C/C=C/c1ccc(-n2ccc(C)n2)c([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCC)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c1.CCCc1ccc(-n2ccc(C)n2)c([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1.CCCc1ccc(-n2ccc(C)n2)c([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OCC)C4)nc(N)n2)C(F)(F)F)c1.

What is the InChIKey of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane?

The InChIKey is LVQPPLVUPXXHHH-ZOFDVQMTSA-N. The full InChI is InChI=1S/C38H42F3N7O5.C30H38F3N7O3.C28H34F3N7O3.CH4/c1-4-9-26-12-13-29(48-17-14-25(3)45-48)28(20-26)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;1-4-6-20-7-8-23(40-12-9-19(3)38-40)21(15-20)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;1-3-4-18-5-6-21(38-10-7-17(2)36-38)19(13-18)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);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);1H4/b9-4+;;;/t30-,33+;22-,26+;20-,24+;/m000./s1.

What are the key properties of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane?

(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane has a molecular weight of 1925.13 g/mol, XLogP of 16.39, 27 rotatable bonds, 6 hydrogen bond donors, and 30 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)-5-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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-5-[(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)-5-propylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate;methane is sourced from PubChem (CID 159469744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).