2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C127H171F13N10O12S2 — CID 162202320

IUPAC2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESC#Cc1cc(SC(F)(F)F)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)c1.CC(C)(C)c1cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)cc(C(C)(F)F)c1.CC(C)c1cc(C#N)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)c1.CC(F)c1cc(C(F)F)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)c1.CC(F)c1cc(C(F)F)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)n1.CSc1nc(N2CCC3(CCC(CC(=O)O)CC3)CC2)cc(C(C)(F)F)n1
InChIInChI=1S/C24H35F2NO2.C22H30N2O2.C21H24F3NO2S.C21H28F3NO2.C20H27F3N2O2.C19H27F2N3O2S/c1-22(2,3)18-14-19(23(4,25)26)16-20(15-18)27-11-9-24(10-12-27)7-5-17(6-8-24)13-21(28)29;1-16(2)19-11-18(15-23)12-20(14-19)24-9-7-22(8-10-24)5-3-17(4-6-22)13-21(25)26;1-2-15-11-17(14-18(12-15)28-21(22,23)24)25-9-7-20(8-10-25)5-3-16(4-6-20)13-19(26)27;1-14(22)16-11-17(20(23)24)13-18(12-16)25-8-6-21(7-9-25)4-2-15(3-5-21)10-19(26)27;1-13(21)16-11-15(19(22)23)12-17(24-16)25-8-6-20(7-9-25)4-2-14(3-5-20)10-18(26)27;1-18(20,21)14-12-15(23-17(22-14)27-2)24-9-7-19(8-10-24)5-3-13(4-6-19)11-16(25)26/h14-17H,5-13H2,1-4H3,(H,28,29);11-12,14,16-17H,3-10,13H2,1-2H3,(H,25,26);1,11-12,14,16H,3-10,13H2,(H,26,27);11-15,20H,2-10H2,1H3,(H,26,27);11-14,19H,2-10H2,1H3,(H,26,27);12-13H,3-11H2,1-2H3,(H,25,26)
InChIKeyZRTCTJXWINFFAF-UHFFFAOYSA-N
MW2340.93 g/mol
LogP32.58
Rot. Bonds27

About 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 162202320) has the molecular formula C127H171F13N10O12S2 and a molecular weight of 2340.93 g/mol. Its IUPAC name is 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID162202320
Molecular FormulaC127H171F13N10O12S2
Molecular Weight2340.93 g/mol
Exact Mass2339.23
IUPAC Name2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESC#Cc1cc(SC(F)(F)F)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)c1.CC(C)(C)c1cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)cc(C(C)(F)F)c1.CC(C)c1cc(C#N)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)c1.CC(F)c1cc(C(F)F)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)c1.CC(F)c1cc(C(F)F)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)n1.CSc1nc(N2CCC3(CCC(CC(=O)O)CC3)CC2)cc(C(C)(F)F)n1
InChIInChI=1S/C24H35F2NO2.C22H30N2O2.C21H24F3NO2S.C21H28F3NO2.C20H27F3N2O2.C19H27F2N3O2S/c1-22(2,3)18-14-19(23(4,25)26)16-20(15-18)27-11-9-24(10-12-27)7-5-17(6-8-24)13-21(28)29;1-16(2)19-11-18(15-23)12-20(14-19)24-9-7-22(8-10-24)5-3-17(4-6-22)13-21(25)26;1-2-15-11-17(14-18(12-15)28-21(22,23)24)25-9-7-20(8-10-25)5-3-16(4-6-20)13-19(26)27;1-14(22)16-11-17(20(23)24)13-18(12-16)25-8-6-21(7-9-25)4-2-15(3-5-21)10-19(26)27;1-13(21)16-11-15(19(22)23)12-17(24-16)25-8-6-20(7-9-25)4-2-14(3-5-20)10-18(26)27;1-18(20,21)14-12-15(23-17(22-14)27-2)24-9-7-19(8-10-24)5-3-13(4-6-19)11-16(25)26/h14-17H,5-13H2,1-4H3,(H,28,29);11-12,14,16-17H,3-10,13H2,1-2H3,(H,25,26);1,11-12,14,16H,3-10,13H2,(H,26,27);11-15,20H,2-10H2,1H3,(H,26,27);11-14,19H,2-10H2,1H3,(H,26,27);12-13H,3-11H2,1-2H3,(H,25,26)
InChIKeyZRTCTJXWINFFAF-UHFFFAOYSA-N
XLogP32.58
TPSA305.70 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002340.93
LogP ≤ 532.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 162202320) is 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is C#Cc1cc(SC(F)(F)F)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)c1.CC(C)(C)c1cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)cc(C(C)(F)F)c1.CC(C)c1cc(C#N)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)c1.CC(F)c1cc(C(F)F)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)c1.CC(F)c1cc(C(F)F)cc(N2CCC3(CCC(CC(=O)O)CC3)CC2)n1.CSc1nc(N2CCC3(CCC(CC(=O)O)CC3)CC2)cc(C(C)(F)F)n1.
What is the InChIKey of 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is ZRTCTJXWINFFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2NO2.C22H30N2O2.C21H24F3NO2S.C21H28F3NO2.C20H27F3N2O2.C19H27F2N3O2S/c1-22(2,3)18-14-19(23(4,25)26)16-20(15-18)27-11-9-24(10-12-27)7-5-17(6-8-24)13-21(28)29;1-16(2)19-11-18(15-23)12-20(14-19)24-9-7-22(8-10-24)5-3-17(4-6-22)13-21(25)26;1-2-15-11-17(14-18(12-15)28-21(22,23)24)25-9-7-20(8-10-25)5-3-16(4-6-20)13-19(26)27;1-14(22)16-11-17(20(23)24)13-18(12-16)25-8-6-21(7-9-25)4-2-15(3-5-21)10-19(26)27;1-13(21)16-11-15(19(22)23)12-17(24-16)25-8-6-20(7-9-25)4-2-14(3-5-20)10-18(26)27;1-18(20,21)14-12-15(23-17(22-14)27-2)24-9-7-19(8-10-24)5-3-13(4-6-19)11-16(25)26/h14-17H,5-13H2,1-4H3,(H,28,29);11-12,14,16-17H,3-10,13H2,1-2H3,(H,25,26);1,11-12,14,16H,3-10,13H2,(H,26,27);11-15,20H,2-10H2,1H3,(H,26,27);11-14,19H,2-10H2,1H3,(H,26,27);12-13H,3-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 2340.93 g/mol, XLogP of 32.58, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-(3-cyano-5-propan-2-ylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[6-(1,1-difluoroethyl)-2-methylsulfanylpyrimidin-4-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-(difluoromethyl)-5-(1-fluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[4-(difluoromethyl)-6-(1-fluoroethyl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid;2-[3-[3-ethynyl-5-(trifluoromethylsulfanyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 162202320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).