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

C28H33ClF3N7O3 — CID 146190968

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

8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190968) has the molecular formula C28H33ClF3N7O3 and a molecular weight of 608.07 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 146190968
• Molecular Formula: C28H33ClF3N7O3
• Molecular Weight: 608.07 g/mol
• Exact Mass: 607.23
• IUPAC Name: 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
• InChI: InChI=1S/C28H33ClF3N7O3/c1-3-4-21-27(15-19(34-21)25(40)41)8-11-38(12-9-27)22-14-23(36-26(33)35-22)42-24(28(30,31)32)18-6-5-17(29)13-20(18)39-10-7-16(2)37-39/h5-7,10,13-14,19,21,24,34H,3-4,8-9,11-12,15H2,1-2H3,(H,40,41)(H2,33,35,36)/t19?,21?,24-/m1/s1
• InChIKey: CKWQXSRHRMMMCT-NFDBJIOVSA-N
• XLogP: 5.09
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.07
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190968) is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

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

The canonical SMILES for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2.

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

The InChIKey is CKWQXSRHRMMMCT-NFDBJIOVSA-N. The full InChI is InChI=1S/C28H33ClF3N7O3/c1-3-4-21-27(15-19(34-21)25(40)41)8-11-38(12-9-27)22-14-23(36-26(33)35-22)42-24(28(30,31)32)18-6-5-17(29)13-20(18)39-10-7-16(2)37-39/h5-7,10,13-14,19,21,24,34H,3-4,8-9,11-12,15H2,1-2H3,(H,40,41)(H2,33,35,36)/t19?,21?,24-/m1/s1.

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

8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 608.07 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).