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

C35H36F3N9O3 — CID 146190824

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

8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190824) has the molecular formula C35H36F3N9O3 and a molecular weight of 687.73 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 146190824
• Molecular Formula: C35H36F3N9O3
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.29
• IUPAC Name: 8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc5nnccc5c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
• InChI: InChI=1S/C35H36F3N9O3/c1-3-28-34(19-26(41-28)32(48)49)10-14-46(15-11-34)29-18-30(43-33(39)42-29)50-31(35(36,37)38)24-6-4-22(17-27(24)47-13-9-20(2)45-47)21-5-7-25-23(16-21)8-12-40-44-25/h4-9,12-13,16-18,26,28,31,41H,3,10-11,14-15,19H2,1-2H3,(H,48,49)(H2,39,42,43)/t26?,28?,31-/m1/s1
• InChIKey: XKJBYTLODLLTFA-QBDWVEDRSA-N
• XLogP: 5.66
• TPSA: 157.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190824) is 8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

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

The canonical SMILES for 8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc5nnccc5c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2.

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

The InChIKey is XKJBYTLODLLTFA-QBDWVEDRSA-N. The full InChI is InChI=1S/C35H36F3N9O3/c1-3-28-34(19-26(41-28)32(48)49)10-14-46(15-11-34)29-18-30(43-33(39)42-29)50-31(35(36,37)38)24-6-4-22(17-27(24)47-13-9-20(2)45-47)21-5-7-25-23(16-21)8-12-40-44-25/h4-9,12-13,16-18,26,28,31,41H,3,10-11,14-15,19H2,1-2H3,(H,48,49)(H2,39,42,43)/t26?,28?,31-/m1/s1.

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

8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 687.73 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[(1R)-1-[4-cinnolin-6-yl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).