(3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C27H32F3N7O3 — CID 139485350

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

(3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 139485350) has the molecular formula C27H32F3N7O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 139485350
• Molecular Formula: C27H32F3N7O3
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.25
• IUPAC Name: (3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCc1ccc(C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1
• InChI: InChI=1S/C27H32F3N7O3/c1-3-17-4-5-18(20(12-17)37-9-6-16(2)35-37)23(27(28,29)30)40-22-13-21(33-25(31)34-22)36-10-7-26(8-11-36)14-19(24(38)39)32-15-26/h4-6,9,12-13,19,23,32H,3,7-8,10-11,14-15H2,1-2H3,(H,38,39)(H2,31,33,34)/t19-,23?/m0/s1
• InChIKey: KMMPQRZCEQIAJQ-HSTJUUNISA-N
• XLogP: 3.83
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 139485350) is (3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

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

The canonical SMILES for (3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCc1ccc(C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c(-n2ccc(C)n2)c1.

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

The InChIKey is KMMPQRZCEQIAJQ-HSTJUUNISA-N. The full InChI is InChI=1S/C27H32F3N7O3/c1-3-17-4-5-18(20(12-17)37-9-6-16(2)35-37)23(27(28,29)30)40-22-13-21(33-25(31)34-22)36-10-7-26(8-11-36)14-19(24(38)39)32-15-26/h4-6,9,12-13,19,23,32H,3,7-8,10-11,14-15H2,1-2H3,(H,38,39)(H2,31,33,34)/t19-,23?/m0/s1.

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

(3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 559.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-[2-amino-6-[1-[4-ethyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 139485350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).