2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C22H28F6N6O5 — CID 155829815

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(COCCN(c4ncccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.2C2HF3O2/c1-22-11-16(10-21-22)12-23-7-2-4-18(13-23)14-24(8-9-25-15-18)17-19-5-3-6-20-17;2*3-2(4,5)1(6)7/h3,5-6,10-11H,2,4,7-9,12-15H2,1H3;2*(H,6,7)
InChIKeyQZJPIYVDHXNDPY-UHFFFAOYSA-N
MW570.49 g/mol
LogP2.60
Rot. Bonds3

About 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829815) has the molecular formula C22H28F6N6O5 and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829815
Molecular FormulaC22H28F6N6O5
Molecular Weight570.49 g/mol
Exact Mass570.20
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(COCCN(c4ncccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.2C2HF3O2/c1-22-11-16(10-21-22)12-23-7-2-4-18(13-23)14-24(8-9-25-15-18)17-19-5-3-6-20-17;2*3-2(4,5)1(6)7/h3,5-6,10-11H,2,4,7-9,12-15H2,1H3;2*(H,6,7)
InChIKeyQZJPIYVDHXNDPY-UHFFFAOYSA-N
XLogP2.60
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

11-(Cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743549
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745915
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746398
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021673
9-[(1-Methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827926
3-(Methoxymethyl)-2-methyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828598
2-[(1-Methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155829022
2-(Oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829197
4-(5-Fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829896

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155829815) is 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCCC3(COCCN(c4ncccn4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QZJPIYVDHXNDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.2C2HF3O2/c1-22-11-16(10-21-22)12-23-7-2-4-18(13-23)14-24(8-9-25-15-18)17-19-5-3-6-20-17;2*3-2(4,5)1(6)7/h3,5-6,10-11H,2,4,7-9,12-15H2,1H3;2*(H,6,7).
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.49 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).