(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate

C69H72F6N14O12 — CID 158102175

About (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate

(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (PubChem CID 158102175) has the molecular formula C69H72F6N14O12 and a molecular weight of 1403.41 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
• PubChem CID: 158102175
• Molecular Formula: C69H72F6N14O12
• Molecular Weight: 1403.41 g/mol
• Exact Mass: 1402.54
• IUPAC Name: (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
• SMILES: COC(=O)c1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.COC(=O)c1ccc([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1
• InChI: InChI=1S/C42H42F3N7O7.C27H30F3N7O5/c1-27-15-18-52(49-27)32-21-30(37(53)56-2)13-14-31(32)36(42(43,44)45)59-35-22-34(47-39(46)48-35)50-19-16-41(17-20-50)23-33(38(54)57-24-28-9-5-3-6-10-28)51(26-41)40(55)58-25-29-11-7-4-8-12-29;1-15-5-8-37(35-15)19-11-16(24(40)41-2)3-4-17(19)22(27(28,29)30)42-21-12-20(33-25(31)34-21)36-9-6-26(7-10-36)13-18(23(38)39)32-14-26/h3-15,18,21-22,33,36H,16-17,19-20,23-26H2,1-2H3,(H2,46,47,48);3-5,8,11-12,18,22,32H,6-7,9-10,13-14H2,1-2H3,(H,38,39)(H2,31,33,34)/t33-,36+;18-,22+/m00/s1
• InChIKey: FPJZPYALZAQFOB-YNDMLWOQSA-N
• XLogP: 9.82
• TPSA: 321.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.41
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

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-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?

The IUPAC name of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate (CID 158102175) is (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate.

What is the SMILES notation for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?

The canonical SMILES for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is COC(=O)c1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.COC(=O)c1ccc([C@@H](Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.

What is the InChIKey of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?

The InChIKey is FPJZPYALZAQFOB-YNDMLWOQSA-N. The full InChI is InChI=1S/C42H42F3N7O7.C27H30F3N7O5/c1-27-15-18-52(49-27)32-21-30(37(53)56-2)13-14-31(32)36(42(43,44)45)59-35-22-34(47-39(46)48-35)50-19-16-41(17-20-50)23-33(38(54)57-24-28-9-5-3-6-10-28)51(26-41)40(55)58-25-29-11-7-4-8-12-29;1-15-5-8-37(35-15)19-11-16(24(40)41-2)3-4-17(19)22(27(28,29)30)42-21-12-20(33-25(31)34-21)36-9-6-26(7-10-36)13-18(23(38)39)32-14-26/h3-15,18,21-22,33,36H,16-17,19-20,23-26H2,1-2H3,(H2,46,47,48);3-5,8,11-12,18,22,32H,6-7,9-10,13-14H2,1-2H3,(H,38,39)(H2,31,33,34)/t33-,36+;18-,22+/m00/s1.

What are the key properties of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate?

(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate has a molecular weight of 1403.41 g/mol, XLogP of 9.82, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate is sourced from PubChem (CID 158102175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).