(5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid

C21H26F3N5O4 — CID 118742587

IUPAC(5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC3(CC2)COCCN(c2cccnc2)C3)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-15-11-17(22-21-15)18(25)23-7-4-19(5-8-23)13-24(9-10-26-14-19)16-3-2-6-20-12-16;3-2(4,5)1(6)7/h2-3,6,11-12H,4-5,7-10,13-14H2,1H3,(H,21,22);(H,6,7)
InChIKeyLSIZZMWICFISMZ-UHFFFAOYSA-N
MW469.46 g/mol
LogP2.51
Rot. Bonds2

About (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid

(5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742587) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742587
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name(5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC3(CC2)COCCN(c2cccnc2)C3)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-15-11-17(22-21-15)18(25)23-7-4-19(5-8-23)13-24(9-10-26-14-19)16-3-2-6-20-12-16;3-2(4,5)1(6)7/h2-3,6,11-12H,4-5,7-10,13-14H2,1H3,(H,21,22);(H,6,7)
InChIKeyLSIZZMWICFISMZ-UHFFFAOYSA-N
XLogP2.51
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742587) is (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCC3(CC2)COCCN(c2cccnc2)C3)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LSIZZMWICFISMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.C2HF3O2/c1-15-11-17(22-21-15)18(25)23-7-4-19(5-8-23)13-24(9-10-26-14-19)16-3-2-6-20-12-16;3-2(4,5)1(6)7/h2-3,6,11-12H,4-5,7-10,13-14H2,1H3,(H,21,22);(H,6,7).
What are the key properties of (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid?
(5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-pyrazol-3-yl)-(11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).