6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O6 — CID 155859886

IUPAC6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C(=O)N2CCC3(CNC(=O)CN3CC3CC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.2C2HF3O2/c1-13-2-5-15(8-19-13)17(24)21-7-6-18(12-21)11-20-16(23)10-22(18)9-14-3-4-14;2*3-2(4,5)1(6)7/h2,5,8,14H,3-4,6-7,9-12H2,1H3,(H,20,23);2*(H,6,7)
InChIKeyQDRRYLYIVBKMFJ-UHFFFAOYSA-N
MW556.46 g/mol
LogP2.08
Rot. Bonds3

About 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155859886) has the molecular formula C22H26F6N4O6 and a molecular weight of 556.46 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155859886
Molecular FormulaC22H26F6N4O6
Molecular Weight556.46 g/mol
Exact Mass556.18
IUPAC Name6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C(=O)N2CCC3(CNC(=O)CN3CC3CC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.2C2HF3O2/c1-13-2-5-15(8-19-13)17(24)21-7-6-18(12-21)11-20-16(23)10-22(18)9-14-3-4-14;2*3-2(4,5)1(6)7/h2,5,8,14H,3-4,6-7,9-12H2,1H3,(H,20,23);2*(H,6,7)
InChIKeyQDRRYLYIVBKMFJ-UHFFFAOYSA-N
XLogP2.08
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (CID 155859886) is 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C(=O)N2CCC3(CNC(=O)CN3CC3CC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QDRRYLYIVBKMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.2C2HF3O2/c1-13-2-5-15(8-19-13)17(24)21-7-6-18(12-21)11-20-16(23)10-22(18)9-14-3-4-14;2*3-2(4,5)1(6)7/h2,5,8,14H,3-4,6-7,9-12H2,1H3,(H,20,23);2*(H,6,7).
What are the key properties of 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-2-(6-methylpyridine-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).