Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C₃₄H₃₈F₃N₇O₃ — CID 154940773

About Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 154940773) has the molecular formula C₃₄H₃₈F₃N₇O₃ and a molecular weight of 649.72 g/mol. Its IUPAC name is ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• PubChem CID: 154940773
• Molecular Formula: C₃₄H₃₈F₃N₇O₃
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.30
• IUPAC Name: ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• SMILES: CCOC(=O)C1CC2(CCN(c3cc(O[C@H](c4ccc(-c5cccc(C)c5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
• InChI: InChI=1S/C34H38F3N7O3/c1-4-46-31(45)26-19-33(20-39-26)11-14-43(15-12-33)28-18-29(41-32(38)40-28)47-30(34(35,36)37)25-9-8-24(23-7-5-6-21(2)16-23)17-27(25)44-13-10-22(3)42-44/h5-10,13,16-18,26,30,39H,4,11-12,14-15,19-20H2,1-3H3,(H2,38,40,41)/t26?,30-/m1/s1
• InChIKey: PGNZVKHVFNJAOW-NPRFROTHSA-N
• XLogP: 5.72
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The IUPAC name of Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 154940773) is ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

What is the SMILES notation for Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The canonical SMILES for Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)C1CC2(CCN(c3cc(O[C@H](c4ccc(-c5cccc(C)c5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1.

What is the InChIKey of Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The InChIKey is PGNZVKHVFNJAOW-NPRFROTHSA-N. The full InChI is InChI=1S/C34H38F3N7O3/c1-4-46-31(45)26-19-33(20-39-26)11-14-43(15-12-33)28-18-29(41-32(38)40-28)47-30(34(35,36)37)25-9-8-24(23-7-5-6-21(2)16-23)17-27(25)44-13-10-22(3)42-44/h5-10,13,16-18,26,30,39H,4,11-12,14-15,19-20H2,1-3H3,(H2,38,40,41)/t26?,30-/m1/s1.

What are the key properties of Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 649.72 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 154940773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154940773 — identifiers, structure, computed properties (public domain)

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