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

C31H34ClF4N5O4 — CID 146190967

IUPAC8-[2-amino-6-[(1R)-1-[4-chloro-2-(4-ethoxy-3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCOc1ccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)NC4CC)nc(N)n2)C(F)(F)F)cc1F
InChIInChI=1S/C31H34ClF4N5O4/c1-3-24-30(16-22(38-24)28(42)43)9-11-41(12-10-30)25-15-26(40-29(37)39-25)45-27(31(34,35)36)19-7-6-18(32)14-20(19)17-5-8-23(44-4-2)21(33)13-17/h5-8,13-15,22,24,27,38H,3-4,9-12,16H2,1-2H3,(H,42,43)(H2,37,39,40)/t22?,24?,27-/m1/s1
InChIKeyQOYKHRYAUHOSJX-AAMMUFPOSA-N
MW652.09 g/mol
LogP6.41
Rot. Bonds9

About 8-[2-amino-6-[(1R)-1-[4-chloro-2-(4-ethoxy-3-fluorophenyl)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-(4-ethoxy-3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190967) has the molecular formula C31H34ClF4N5O4 and a molecular weight of 652.09 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(4-ethoxy-3-fluorophenyl)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-chloro-2-(4-ethoxy-3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146190967
Molecular FormulaC31H34ClF4N5O4
Molecular Weight652.09 g/mol
Exact Mass651.22
IUPAC Name8-[2-amino-6-[(1R)-1-[4-chloro-2-(4-ethoxy-3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCOc1ccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)NC4CC)nc(N)n2)C(F)(F)F)cc1F
InChIInChI=1S/C31H34ClF4N5O4/c1-3-24-30(16-22(38-24)28(42)43)9-11-41(12-10-30)25-15-26(40-29(37)39-25)45-27(31(34,35)36)19-7-6-18(32)14-20(19)17-5-8-23(44-4-2)21(33)13-17/h5-8,13-15,22,24,27,38H,3-4,9-12,16H2,1-2H3,(H,42,43)(H2,37,39,40)/t22?,24?,27-/m1/s1
InChIKeyQOYKHRYAUHOSJX-AAMMUFPOSA-N
XLogP6.41
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.09
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[2-amino-6-[(1R)-1-[4-chloro-2-(4-ethoxy-3-fluorophenyl)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-chloro-2-(4-ethoxy-3-fluorophenyl)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-(4-ethoxy-3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190967) is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(4-ethoxy-3-fluorophenyl)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-(4-ethoxy-3-fluorophenyl)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-(4-ethoxy-3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCOc1ccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CC(C(=O)O)NC4CC)nc(N)n2)C(F)(F)F)cc1F.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(4-ethoxy-3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is QOYKHRYAUHOSJX-AAMMUFPOSA-N. The full InChI is InChI=1S/C31H34ClF4N5O4/c1-3-24-30(16-22(38-24)28(42)43)9-11-41(12-10-30)25-15-26(40-29(37)39-25)45-27(31(34,35)36)19-7-6-18(32)14-20(19)17-5-8-23(44-4-2)21(33)13-17/h5-8,13-15,22,24,27,38H,3-4,9-12,16H2,1-2H3,(H,42,43)(H2,37,39,40)/t22?,24?,27-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(4-ethoxy-3-fluorophenyl)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-(4-ethoxy-3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 652.09 g/mol, XLogP of 6.41, 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-chloro-2-(4-ethoxy-3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).