N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid

C24H30F3N3O3 — CID 72712364

IUPACN-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc([C@]2(CCNCc3cccnc3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C22H29N3O.C2HF3O2/c1-4-13-25-20(7-1)21(10-14-24-17-19-6-5-12-23-16-19)11-15-26-22(18-21)8-2-3-9-22;3-2(4,5)1(6)7/h1,4-7,12-13,16,24H,2-3,8-11,14-15,17-18H2;(H,6,7)/t21-;/m1./s1
InChIKeyBTTURBVUYHPNNG-ZMBIFBSDSA-N
MW465.52 g/mol
LogP4.65
Rot. Bonds6

About N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid

N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 72712364) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID72712364
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC NameN-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc([C@]2(CCNCc3cccnc3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C22H29N3O.C2HF3O2/c1-4-13-25-20(7-1)21(10-14-24-17-19-6-5-12-23-16-19)11-15-26-22(18-21)8-2-3-9-22;3-2(4,5)1(6)7/h1,4-7,12-13,16,24H,2-3,8-11,14-15,17-18H2;(H,6,7)/t21-;/m1./s1
InChIKeyBTTURBVUYHPNNG-ZMBIFBSDSA-N
XLogP4.65
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712365
N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712591
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 129158750
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 129158559
N-[(3-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 142746692
N-(pyrazin-2-ylmethyl)-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476252
N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 134316281
2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
CID 77476324
N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476233
N-[(2,6-difluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158672
N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
CID 165391126
carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 166671824

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 72712364) is N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc([C@]2(CCNCc3cccnc3)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is BTTURBVUYHPNNG-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H29N3O.C2HF3O2/c1-4-13-25-20(7-1)21(10-14-24-17-19-6-5-12-23-16-19)11-15-26-22(18-21)8-2-3-9-22;3-2(4,5)1(6)7/h1,4-7,12-13,16,24H,2-3,8-11,14-15,17-18H2;(H,6,7)/t21-;/m1./s1.
What are the key properties of N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid?
N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 465.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 72712364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).