(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C22H26F3N5O3 — CID 126760285

About (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 126760285) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 126760285
• Molecular Formula: C22H26F3N5O3
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.20
• IUPAC Name: (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)cc1
• InChI: InChI=1S/C22H26F3N5O3/c1-13-2-4-14(5-3-13)18(22(23,24)25)33-17-10-16(28-20(26)29-17)30-8-6-21(7-9-30)11-15(19(31)32)27-12-21/h2-5,10,15,18,27H,6-9,11-12H2,1H3,(H,31,32)(H2,26,28,29)/t15-,18+/m0/s1
• InChIKey: SYYOMAICQXRCMJ-MAUKXSAKSA-N
• XLogP: 3.08
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 126760285) is (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

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

The canonical SMILES for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccc([C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)cc1.

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

The InChIKey is SYYOMAICQXRCMJ-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-13-2-4-14(5-3-13)18(22(23,24)25)33-17-10-16(28-20(26)29-17)30-8-6-21(7-9-30)11-15(19(31)32)27-12-21/h2-5,10,15,18,27H,6-9,11-12H2,1H3,(H,31,32)(H2,26,28,29)/t15-,18+/m0/s1.

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

(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 465.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 126760285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).