ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C33H39ClF3N5O5S — CID 140669252

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

ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669252) has the molecular formula C33H39ClF3N5O5S and a molecular weight of 710.22 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-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-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• PubChem CID: 140669252
• Molecular Formula: C33H39ClF3N5O5S
• Molecular Weight: 710.22 g/mol
• Exact Mass: 709.23
• IUPAC Name: ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• SMILES: CCCCS(=O)(=O)c1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OCC)C4)nc(N)n2)C(F)(F)F)c1
• InChI: InChI=1S/C33H39ClF3N5O5S/c1-3-5-15-48(44,45)23-8-6-7-21(16-23)25-17-22(34)9-10-24(25)29(33(35,36)37)47-28-18-27(40-31(38)41-28)42-13-11-32(12-14-42)19-26(39-20-32)30(43)46-4-2/h6-10,16-18,26,29,39H,3-5,11-15,19-20H2,1-2H3,(H2,38,40,41)/t26-,29+/m0/s1
• InChIKey: XUQNKOHATXTUSR-LITSAYRRSA-N
• XLogP: 6.15
• TPSA: 136.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.22
LogP ≤ 5	6.15
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-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-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-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669252) is ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-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-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-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-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCCCS(=O)(=O)c1cccc(-c2cc(Cl)ccc2[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 ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The InChIKey is XUQNKOHATXTUSR-LITSAYRRSA-N. The full InChI is InChI=1S/C33H39ClF3N5O5S/c1-3-5-15-48(44,45)23-8-6-7-21(16-23)25-17-22(34)9-10-24(25)29(33(35,36)37)47-28-18-27(40-31(38)41-28)42-13-11-32(12-14-42)19-26(39-20-32)30(43)46-4-2/h6-10,16-18,26,29,39H,3-5,11-15,19-20H2,1-2H3,(H2,38,40,41)/t26-,29+/m0/s1.

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

ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 710.22 g/mol, XLogP of 6.15, 11 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-[2-(3-butylsulfonylphenyl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).