2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H24F3N5O2 — CID 171673288

IUPAC2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCC3(CCCN(c4ncccn4)C3)C2)nc1
InChIInChI=1S/C18H23N5.C2HF3O2/c1-2-8-19-16(5-1)13-22-12-7-18(14-22)6-3-11-23(15-18)17-20-9-4-10-21-17;3-2(4,5)1(6)7/h1-2,4-5,8-10H,3,6-7,11-15H2;(H,6,7)
InChIKeySSNMFFLSBLAXDJ-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.00
Rot. Bonds3

About 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 171673288) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID171673288
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCC3(CCCN(c4ncccn4)C3)C2)nc1
InChIInChI=1S/C18H23N5.C2HF3O2/c1-2-8-19-16(5-1)13-22-12-7-18(14-22)6-3-11-23(15-18)17-20-9-4-10-21-17;3-2(4,5)1(6)7/h1-2,4-5,8-10H,3,6-7,11-15H2;(H,6,7)
InChIKeySSNMFFLSBLAXDJ-UHFFFAOYSA-N
XLogP3.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171697210
9-(2-phenoxyethyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827464
2,9-bis(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131649183
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
11-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131652756
(6S)-11-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494953
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
CID 97450451
2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155855463
2-(pyridin-2-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131640300
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
(3aS,6aR)-2-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826948

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 171673288) is 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCC3(CCCN(c4ncccn4)C3)C2)nc1.
What is the InChIKey of 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is SSNMFFLSBLAXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5.C2HF3O2/c1-2-8-19-16(5-1)13-22-12-7-18(14-22)6-3-11-23(15-18)17-20-9-4-10-21-17;3-2(4,5)1(6)7/h1-2,4-5,8-10H,3,6-7,11-15H2;(H,6,7).
What are the key properties of 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 423.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).