ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C33H34Cl2F3N7O3 — CID 140669379

About ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669379) has the molecular formula C33H34Cl2F3N7O3 and a molecular weight of 704.58 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• PubChem CID: 140669379
• Molecular Formula: C33H34Cl2F3N7O3
• Molecular Weight: 704.58 g/mol
• Exact Mass: 703.21
• IUPAC Name: ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5cc(Cl)cc(Cl)c5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
• InChI: InChI=1S/C33H34Cl2F3N7O3/c1-3-47-30(46)25-17-32(18-40-25)7-10-44(11-8-32)27-16-28(42-31(39)41-27)48-29(33(36,37)38)24-5-4-20(21-12-22(34)15-23(35)13-21)14-26(24)45-9-6-19(2)43-45/h4-6,9,12-16,25,29,40H,3,7-8,10-11,17-18H2,1-2H3,(H2,39,41,42)/t25-,29+/m0/s1
• InChIKey: JWXBFPGORKFWHA-ABYGYWHVSA-N
• XLogP: 6.72
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.58
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669379) is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

What is the SMILES notation for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The canonical SMILES for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5cc(Cl)cc(Cl)c5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1.

What is the InChIKey of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The InChIKey is JWXBFPGORKFWHA-ABYGYWHVSA-N. The full InChI is InChI=1S/C33H34Cl2F3N7O3/c1-3-47-30(46)25-17-32(18-40-25)7-10-44(11-8-32)27-16-28(42-31(39)41-27)48-29(33(36,37)38)24-5-4-20(21-12-22(34)15-23(35)13-21)14-26(24)45-9-6-19(2)43-45/h4-6,9,12-16,25,29,40H,3,7-8,10-11,17-18H2,1-2H3,(H2,39,41,42)/t25-,29+/m0/s1.

What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 704.58 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-(3,5-dichlorophenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).