10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O6 — CID 171695033

IUPAC10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.2C2HF3O2/c1-20-11-16(10-19-20)12-21-6-9-24-15-18(13-21)4-5-22(14-18)17-2-7-23-8-3-17;2*3-2(4,5)1(6)7/h10-11,17H,2-9,12-15H2,1H3;2*(H,6,7)
InChIKeyJIBXOSRAWVAXSV-UHFFFAOYSA-N
MW562.51 g/mol
LogP2.39
Rot. Bonds3

About 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695033) has the molecular formula C22H32F6N4O6 and a molecular weight of 562.51 g/mol. Its IUPAC name is 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171695033
Molecular FormulaC22H32F6N4O6
Molecular Weight562.51 g/mol
Exact Mass562.22
IUPAC Name10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4O2.2C2HF3O2/c1-20-11-16(10-19-20)12-21-6-9-24-15-18(13-21)4-5-22(14-18)17-2-7-23-8-3-17;2*3-2(4,5)1(6)7/h10-11,17H,2-9,12-15H2,1H3;2*(H,6,7)
InChIKeyJIBXOSRAWVAXSV-UHFFFAOYSA-N
XLogP2.39
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

10-[(1-Methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118741067
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746970
(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127021350
2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
CID 127023791
4-[(1-Methylpyrazol-4-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155825291
(4aR,7aS)-4-(2-methoxyethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155838161
4-(Cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839230
N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840460
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841436
11-(2-Methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155845634
(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155852046
(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155853969

Frequently Asked Questions

What is the IUPAC name of 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 171695033) is 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JIBXOSRAWVAXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.2C2HF3O2/c1-20-11-16(10-19-20)12-21-6-9-24-15-18(13-21)4-5-22(14-18)17-2-7-23-8-3-17;2*3-2(4,5)1(6)7/h10-11,17H,2-9,12-15H2,1H3;2*(H,6,7).
What are the key properties of 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.51 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).