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

C35H41ClF3N7O4 — CID 146190878

About 8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]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-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190878) has the molecular formula C35H41ClF3N7O4 and a molecular weight of 716.21 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]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-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 146190878
• Molecular Formula: C35H41ClF3N7O4
• Molecular Weight: 716.21 g/mol
• Exact Mass: 715.29
• IUPAC Name: 8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]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(Cl)cc3-c3cccc(C(=O)N4CCN(C)CC4)c3)C(F)(F)F)nc(N)n1)CC2
• InChI: InChI=1S/C35H41ClF3N7O4/c1-3-27-34(20-26(41-27)32(48)49)9-11-45(12-10-34)28-19-29(43-33(40)42-28)50-30(35(37,38)39)24-8-7-23(36)18-25(24)21-5-4-6-22(17-21)31(47)46-15-13-44(2)14-16-46/h4-8,17-19,26-27,30,41H,3,9-16,20H2,1-2H3,(H,48,49)(H2,40,42,43)/t26?,27?,30-/m1/s1
• InChIKey: VBJHDZGYUSTMRW-QEMNHKJVSA-N
• XLogP: 5.26
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.21
LogP ≤ 5	5.26
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-(4-methylpiperazine-1-carbonyl)phenyl]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-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190878) is 8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]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-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]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-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]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(Cl)cc3-c3cccc(C(=O)N4CCN(C)CC4)c3)C(F)(F)F)nc(N)n1)CC2.

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

The InChIKey is VBJHDZGYUSTMRW-QEMNHKJVSA-N. The full InChI is InChI=1S/C35H41ClF3N7O4/c1-3-27-34(20-26(41-27)32(48)49)9-11-45(12-10-34)28-19-29(43-33(40)42-28)50-30(35(37,38)39)24-8-7-23(36)18-25(24)21-5-4-6-22(17-21)31(47)46-15-13-44(2)14-16-46/h4-8,17-19,26-27,30,41H,3,9-16,20H2,1-2H3,(H,48,49)(H2,40,42,43)/t26?,27?,30-/m1/s1.

What are the key properties of 8-[2-amino-6-[(1R)-1-[4-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]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-chloro-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 716.21 g/mol, XLogP of 5.26, 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-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).