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

C31H36F3N5O4 — CID 146191092

IUPAC8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCOc1ccc(-c2ccc([C@@H](Oc3cc(N4CCC5(CC4)CC(C(=O)O)NC5CC)nc(N)n3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H36F3N5O4/c1-3-24-30(18-23(36-24)28(40)41)13-15-39(16-14-30)25-17-26(38-29(35)37-25)43-27(31(32,33)34)21-7-5-19(6-8-21)20-9-11-22(12-10-20)42-4-2/h5-12,17,23-24,27,36H,3-4,13-16,18H2,1-2H3,(H,40,41)(H2,35,37,38)/t23?,24?,27-/m1/s1
InChIKeyZKRJHBNXRVPFBY-PUUKEUDRSA-N
MW599.65 g/mol
LogP5.62
Rot. Bonds9

About 8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)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-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146191092) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146191092
Molecular FormulaC31H36F3N5O4
Molecular Weight599.65 g/mol
Exact Mass599.27
IUPAC Name8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCOc1ccc(-c2ccc([C@@H](Oc3cc(N4CCC5(CC4)CC(C(=O)O)NC5CC)nc(N)n3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H36F3N5O4/c1-3-24-30(18-23(36-24)28(40)41)13-15-39(16-14-30)25-17-26(38-29(35)37-25)43-27(31(32,33)34)21-7-5-19(6-8-21)20-9-11-22(12-10-20)42-4-2/h5-12,17,23-24,27,36H,3-4,13-16,18H2,1-2H3,(H,40,41)(H2,35,37,38)/t23?,24?,27-/m1/s1
InChIKeyZKRJHBNXRVPFBY-PUUKEUDRSA-N
XLogP5.62
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)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-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146191092) is 8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)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-(4-ethoxyphenyl)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-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCOc1ccc(-c2ccc([C@@H](Oc3cc(N4CCC5(CC4)CC(C(=O)O)NC5CC)nc(N)n3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ZKRJHBNXRVPFBY-PUUKEUDRSA-N. The full InChI is InChI=1S/C31H36F3N5O4/c1-3-24-30(18-23(36-24)28(40)41)13-15-39(16-14-30)25-17-26(38-29(35)37-25)43-27(31(32,33)34)21-7-5-19(6-8-21)20-9-11-22(12-10-20)42-4-2/h5-12,17,23-24,27,36H,3-4,13-16,18H2,1-2H3,(H,40,41)(H2,35,37,38)/t23?,24?,27-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)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-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 599.65 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-1-[4-(4-ethoxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146191092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).