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

C34H35F6N7O4 — CID 146190756

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

8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190756) has the molecular formula C34H35F6N7O4 and a molecular weight of 719.69 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 146190756
• Molecular Formula: C34H35F6N7O4
• Molecular Weight: 719.69 g/mol
• Exact Mass: 719.27
• IUPAC Name: 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]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(-c4cccc(OC(F)(F)F)c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
• InChI: InChI=1S/C34H35F6N7O4/c1-3-26-32(18-24(42-26)30(48)49)10-13-46(14-11-32)27-17-28(44-31(41)43-27)50-29(33(35,36)37)23-8-7-21(16-25(23)47-12-9-19(2)45-47)20-5-4-6-22(15-20)51-34(38,39)40/h4-9,12,15-17,24,26,29,42H,3,10-11,13-14,18H2,1-2H3,(H,48,49)(H2,41,43,44)/t24?,26?,29-/m1/s1
• InChIKey: YRTVJVQYCHXWTO-LXNFMVHRSA-N
• XLogP: 6.61
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190756) is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]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)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]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(-c4cccc(OC(F)(F)F)c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2.

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

The InChIKey is YRTVJVQYCHXWTO-LXNFMVHRSA-N. The full InChI is InChI=1S/C34H35F6N7O4/c1-3-26-32(18-24(42-26)30(48)49)10-13-46(14-11-32)27-17-28(44-31(41)43-27)50-29(33(35,36)37)23-8-7-21(16-25(23)47-12-9-19(2)45-47)20-5-4-6-22(15-20)51-34(38,39)40/h4-9,12,15-17,24,26,29,42H,3,10-11,13-14,18H2,1-2H3,(H,48,49)(H2,41,43,44)/t24?,26?,29-/m1/s1.

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

8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 719.69 g/mol, XLogP of 6.61, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).