2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone

C36H44F6N4O7 — CID 163849336

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C(O)(CO)C(F)(F)F)nc1N1CCC2(CC1)CC2.CC1(C)OCC(c2ccc(C(=O)O)c(N3CCC4(CC3)CC4)n2)(C(F)(F)F)O1
InChIInChI=1S/C19H23F3N2O4.C17H21F3N2O3/c1-16(2)27-11-18(28-16,19(20,21)22)13-4-3-12(15(25)26)14(23-13)24-9-7-17(5-6-17)8-10-24;1-11(24)12-2-3-13(16(25,10-23)17(18,19)20)21-14(12)22-8-6-15(4-5-15)7-9-22/h3-4H,5-11H2,1-2H3,(H,25,26);2-3,23,25H,4-10H2,1H3
InChIKeyOSYVHFJCSPZDLB-UHFFFAOYSA-N
MW758.76 g/mol
LogP6.11
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone

2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone (PubChem CID 163849336) has the molecular formula C36H44F6N4O7 and a molecular weight of 758.76 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone
PubChem CID163849336
Molecular FormulaC36H44F6N4O7
Molecular Weight758.76 g/mol
Exact Mass758.31
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C(O)(CO)C(F)(F)F)nc1N1CCC2(CC1)CC2.CC1(C)OCC(c2ccc(C(=O)O)c(N3CCC4(CC3)CC4)n2)(C(F)(F)F)O1
InChIInChI=1S/C19H23F3N2O4.C17H21F3N2O3/c1-16(2)27-11-18(28-16,19(20,21)22)13-4-3-12(15(25)26)14(23-13)24-9-7-17(5-6-17)8-10-24;1-11(24)12-2-3-13(16(25,10-23)17(18,19)20)21-14(12)22-8-6-15(4-5-15)7-9-22/h3-4H,5-11H2,1-2H3,(H,25,26);2-3,23,25H,4-10H2,1H3
InChIKeyOSYVHFJCSPZDLB-UHFFFAOYSA-N
XLogP6.11
TPSA145.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.76
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone (CID 163849336) is 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone is CC(=O)c1ccc(C(O)(CO)C(F)(F)F)nc1N1CCC2(CC1)CC2.CC1(C)OCC(c2ccc(C(=O)O)c(N3CCC4(CC3)CC4)n2)(C(F)(F)F)O1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone?
The InChIKey is OSYVHFJCSPZDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4.C17H21F3N2O3/c1-16(2)27-11-18(28-16,19(20,21)22)13-4-3-12(15(25)26)14(23-13)24-9-7-17(5-6-17)8-10-24;1-11(24)12-2-3-13(16(25,10-23)17(18,19)20)21-14(12)22-8-6-15(4-5-15)7-9-22/h3-4H,5-11H2,1-2H3,(H,25,26);2-3,23,25H,4-10H2,1H3.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone?
2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone has a molecular weight of 758.76 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxylic acid;1-[2-(6-azaspiro[2.5]octan-6-yl)-6-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 163849336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).