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

C34H34ClF6N7O3 — CID 146190799

IUPAC8-[2-amino-6-[(1R)-1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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(F)(F)F)c(Cl)c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C34H34ClF6N7O3/c1-3-26-32(17-24(43-26)30(49)50)9-12-47(13-10-32)27-16-28(45-31(42)44-27)51-29(34(39,40)41)21-6-4-20(15-25(21)48-11-8-18(2)46-48)19-5-7-22(23(35)14-19)33(36,37)38/h4-8,11,14-16,24,26,29,43H,3,9-10,12-13,17H2,1-2H3,(H,49,50)(H2,42,44,45)/t24?,26?,29-/m1/s1
InChIKeyJYUKLBFTBZTITL-LXNFMVHRSA-N
MW738.13 g/mol
LogP7.39
Rot. Bonds8

About 8-[2-amino-6-[(1R)-1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190799) has the molecular formula C34H34ClF6N7O3 and a molecular weight of 738.13 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146190799
Molecular FormulaC34H34ClF6N7O3
Molecular Weight738.13 g/mol
Exact Mass737.23
IUPAC Name8-[2-amino-6-[(1R)-1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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(F)(F)F)c(Cl)c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C34H34ClF6N7O3/c1-3-26-32(17-24(43-26)30(49)50)9-12-47(13-10-32)27-16-28(45-31(42)44-27)51-29(34(39,40)41)21-6-4-20(15-25(21)48-11-8-18(2)46-48)19-5-7-22(23(35)14-19)33(36,37)38/h4-8,11,14-16,24,26,29,43H,3,9-10,12-13,17H2,1-2H3,(H,49,50)(H2,42,44,45)/t24?,26?,29-/m1/s1
InChIKeyJYUKLBFTBZTITL-LXNFMVHRSA-N
XLogP7.39
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.13
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[(1R)-1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190799) is 8-[2-amino-6-[(1R)-1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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(F)(F)F)c(Cl)c4)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n1)CC2.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is JYUKLBFTBZTITL-LXNFMVHRSA-N. The full InChI is InChI=1S/C34H34ClF6N7O3/c1-3-26-32(17-24(43-26)30(49)50)9-12-47(13-10-32)27-16-28(45-31(42)44-27)51-29(34(39,40)41)21-6-4-20(15-25(21)48-11-8-18(2)46-48)19-5-7-22(23(35)14-19)33(36,37)38/h4-8,11,14-16,24,26,29,43H,3,9-10,12-13,17H2,1-2H3,(H,49,50)(H2,42,44,45)/t24?,26?,29-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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 738.13 g/mol, XLogP of 7.39, 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-chloro-4-(trifluoromethyl)phenyl]-2-(3-methylpyrazol-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 146190799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).