8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid

C29H32ClF3N4O4 — CID 158532577

IUPAC8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CC=C(c1cc(O[C@H](c3ccc(Cl)cc3C3=CCCOC3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C29H32ClF3N4O4/c1-2-23-28(14-22(35-23)26(38)39)9-7-16(8-10-28)21-13-24(37-27(34)36-21)41-25(29(31,32)33)19-6-5-18(30)12-20(19)17-4-3-11-40-15-17/h4-7,12-13,22-23,25,35H,2-3,8-11,14-15H2,1H3,(H,38,39)(H2,34,36,37)/t22?,23?,25-,28?/m1/s1
InChIKeyHNNXQIDOKWHUHI-SCBOCHBJSA-N
MW593.05 g/mol
LogP5.98
Rot. Bonds7

About 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid

8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid (PubChem CID 158532577) has the molecular formula C29H32ClF3N4O4 and a molecular weight of 593.05 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid
PubChem CID158532577
Molecular FormulaC29H32ClF3N4O4
Molecular Weight593.05 g/mol
Exact Mass592.21
IUPAC Name8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CC=C(c1cc(O[C@H](c3ccc(Cl)cc3C3=CCCOC3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C29H32ClF3N4O4/c1-2-23-28(14-22(35-23)26(38)39)9-7-16(8-10-28)21-13-24(37-27(34)36-21)41-25(29(31,32)33)19-6-5-18(30)12-20(19)17-4-3-11-40-15-17/h4-7,12-13,22-23,25,35H,2-3,8-11,14-15H2,1H3,(H,38,39)(H2,34,36,37)/t22?,23?,25-,28?/m1/s1
InChIKeyHNNXQIDOKWHUHI-SCBOCHBJSA-N
XLogP5.98
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-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-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid (CID 158532577) is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid is CCC1NC(C(=O)O)CC12CC=C(c1cc(O[C@H](c3ccc(Cl)cc3C3=CCCOC3)C(F)(F)F)nc(N)n1)CC2.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid?
The InChIKey is HNNXQIDOKWHUHI-SCBOCHBJSA-N. The full InChI is InChI=1S/C29H32ClF3N4O4/c1-2-23-28(14-22(35-23)26(38)39)9-7-16(8-10-28)21-13-24(37-27(34)36-21)41-25(29(31,32)33)19-6-5-18(30)12-20(19)17-4-3-11-40-15-17/h4-7,12-13,22-23,25,35H,2-3,8-11,14-15H2,1H3,(H,38,39)(H2,34,36,37)/t22?,23?,25-,28?/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid?
8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid has a molecular weight of 593.05 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid is sourced from PubChem (CID 158532577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).