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

C35H37F6N7O3 — CID 146190797

IUPAC8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc(C)c(C)c4)cc3-n3ccc(C(F)(F)F)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C35H37F6N7O3/c1-4-26-33(18-24(43-26)31(49)50)10-13-47(14-11-33)28-17-29(45-32(42)44-28)51-30(35(39,40)41)23-8-7-22(21-6-5-19(2)20(3)15-21)16-25(23)48-12-9-27(46-48)34(36,37)38/h5-9,12,15-17,24,26,30,43H,4,10-11,13-14,18H2,1-3H3,(H,49,50)(H2,42,44,45)/t24?,26?,30-/m1/s1
InChIKeyQOXITVRKWQTQBX-TVZUZJEFSA-N
MW717.72 g/mol
LogP7.04
Rot. Bonds8

About 8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]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-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190797) has the molecular formula C35H37F6N7O3 and a molecular weight of 717.72 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]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-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146190797
Molecular FormulaC35H37F6N7O3
Molecular Weight717.72 g/mol
Exact Mass717.29
IUPAC Name8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(-c4ccc(C)c(C)c4)cc3-n3ccc(C(F)(F)F)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C35H37F6N7O3/c1-4-26-33(18-24(43-26)31(49)50)10-13-47(14-11-33)28-17-29(45-32(42)44-28)51-30(35(39,40)41)23-8-7-22(21-6-5-19(2)20(3)15-21)16-25(23)48-12-9-27(46-48)34(36,37)38/h5-9,12,15-17,24,26,30,43H,4,10-11,13-14,18H2,1-3H3,(H,49,50)(H2,42,44,45)/t24?,26?,30-/m1/s1
InChIKeyQOXITVRKWQTQBX-TVZUZJEFSA-N
XLogP7.04
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.72
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]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-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]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-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190797) is 8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]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-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]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-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]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(-c4ccc(C)c(C)c4)cc3-n3ccc(C(F)(F)F)n3)C(F)(F)F)nc(N)n1)CC2.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is QOXITVRKWQTQBX-TVZUZJEFSA-N. The full InChI is InChI=1S/C35H37F6N7O3/c1-4-26-33(18-24(43-26)31(49)50)10-13-47(14-11-33)28-17-29(45-32(42)44-28)51-30(35(39,40)41)23-8-7-22(21-6-5-19(2)20(3)15-21)16-25(23)48-12-9-27(46-48)34(36,37)38/h5-9,12,15-17,24,26,30,43H,4,10-11,13-14,18H2,1-3H3,(H,49,50)(H2,42,44,45)/t24?,26?,30-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]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-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 717.72 g/mol, XLogP of 7.04, 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-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).