4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

C20H24F3N5O5 — CID 118745182

IUPAC4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(COCCN(Cc4ccccn4)C3)OCC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O3.C2HF3O2/c1-21-10-16(8-20-21)23-13-18(26-11-17(23)24)12-22(6-7-25-14-18)9-15-4-2-3-5-19-15;3-2(4,5)1(6)7/h2-5,8,10H,6-7,9,11-14H2,1H3;(H,6,7)
InChIKeyKMVNQQDSTFSLJV-UHFFFAOYSA-N
MW471.44 g/mol
LogP1.08
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid

4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118745182) has the molecular formula C20H24F3N5O5 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118745182
Molecular FormulaC20H24F3N5O5
Molecular Weight471.44 g/mol
Exact Mass471.17
IUPAC Name4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(COCCN(Cc4ccccn4)C3)OCC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O3.C2HF3O2/c1-21-10-16(8-20-21)23-13-18(26-11-17(23)24)12-22(6-7-25-14-18)9-15-4-2-3-5-19-15;3-2(4,5)1(6)7/h2-5,8,10H,6-7,9,11-14H2,1H3;(H,6,7)
InChIKeyKMVNQQDSTFSLJV-UHFFFAOYSA-N
XLogP1.08
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

9-[(1-Methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392241
4-(1-Methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451120
4-(1-Methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471482
4-(1-Methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118744335
4-(1-Methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118745183
[8-(1H-pyrazol-5-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742941
9-[(1-Methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743647
4-(1-Methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743856
9-Benzyl-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743862
4-(1-Methylpyrazol-4-yl)-8-(6-methyl-2-pyridinyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118744334
5-Methyl-4-(1-methylpyrazol-4-yl)-9-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744405
8-[(1-Methylpyrazol-4-yl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118745469

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid (CID 118745182) is 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is Cn1cc(N2CC3(COCCN(Cc4ccccn4)C3)OCC2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is KMVNQQDSTFSLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3.C2HF3O2/c1-21-10-16(8-20-21)23-13-18(26-11-17(23)24)12-22(6-7-25-14-18)9-15-4-2-3-5-19-15;3-2(4,5)1(6)7/h2-5,8,10H,6-7,9,11-14H2,1H3;(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.44 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).