2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H29F6N5O5 — CID 118746656

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(COCCN(c4cccnc4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.2C2HF3O2/c1-22-12-17(10-21-22)13-23-7-3-5-19(14-23)15-24(8-9-25-16-19)18-4-2-6-20-11-18;2*3-2(4,5)1(6)7/h2,4,6,10-12H,3,5,7-9,13-16H2,1H3;2*(H,6,7)
InChIKeyMBKGFPWPZBCWLL-UHFFFAOYSA-N
MW569.50 g/mol
LogP3.20
Rot. Bonds3

About 2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746656) has the molecular formula C23H29F6N5O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-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-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746656
Molecular FormulaC23H29F6N5O5
Molecular Weight569.50 g/mol
Exact Mass569.21
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(COCCN(c4cccnc4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.2C2HF3O2/c1-22-12-17(10-21-22)13-23-7-3-5-19(14-23)15-24(8-9-25-16-19)18-4-2-6-20-11-18;2*3-2(4,5)1(6)7/h2,4,6,10-12H,3,5,7-9,13-16H2,1H3;2*(H,6,7)
InChIKeyMBKGFPWPZBCWLL-UHFFFAOYSA-N
XLogP3.20
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-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-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746656) is 2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-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-pyridin-3-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-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCCC3(COCCN(c4cccnc4)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-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MBKGFPWPZBCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.2C2HF3O2/c1-22-12-17(10-21-22)13-23-7-3-5-19(14-23)15-24(8-9-25-16-19)18-4-2-6-20-11-18;2*3-2(4,5)1(6)7/h2,4,6,10-12H,3,5,7-9,13-16H2,1H3;2*(H,6,7).
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).