2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

C22H26F9N3O6 — CID 155829242

IUPAC2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCC3(C2)CN(CC2CC2)C3)ccn1
InChIInChI=1S/C16H23N3.3C2HF3O2/c1-2-14(1)10-19-12-16(13-19)5-8-18(11-16)9-15-3-6-17-7-4-15;3*3-2(4,5)1(6)7/h3-4,6-7,14H,1-2,5,8-13H2;3*(H,6,7)
InChIKeyGKIYAJVGXJXZRW-UHFFFAOYSA-N
MW599.45 g/mol
LogP3.90
Rot. Bonds4

About 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)

2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155829242) has the molecular formula C22H26F9N3O6 and a molecular weight of 599.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155829242
Molecular FormulaC22H26F9N3O6
Molecular Weight599.45 g/mol
Exact Mass599.17
IUPAC Name2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCC3(C2)CN(CC2CC2)C3)ccn1
InChIInChI=1S/C16H23N3.3C2HF3O2/c1-2-14(1)10-19-12-16(13-19)5-8-18(11-16)9-15-3-6-17-7-4-15;3*3-2(4,5)1(6)7/h3-4,6-7,14H,1-2,5,8-13H2;3*(H,6,7)
InChIKeyGKIYAJVGXJXZRW-UHFFFAOYSA-N
XLogP3.90
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 118743251
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829044
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
2-hydroxy-1-[7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]ethanone
CID 97472798
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155864093
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
2-cyclopropylsulfonyl-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97369827
pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 171672638

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) (CID 155829242) is 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCC3(C2)CN(CC2CC2)C3)ccn1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GKIYAJVGXJXZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3.3C2HF3O2/c1-2-14(1)10-19-12-16(13-19)5-8-18(11-16)9-15-3-6-17-7-4-15;3*3-2(4,5)1(6)7/h3-4,6-7,14H,1-2,5,8-13H2;3*(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)?
2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 599.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).