(5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid

C21H26F3N5O4 — CID 155858006

IUPAC(5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCOC3(CCCN(Cc4ccccn4)C3)C2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-15-11-17(22-21-15)18(25)24-9-10-26-19(14-24)6-4-8-23(13-19)12-16-5-2-3-7-20-16;3-2(4,5)1(6)7/h2-3,5,7,11H,4,6,8-10,12-14H2,1H3,(H,21,22);(H,6,7)
InChIKeyJZVCDKIIAAFGEL-UHFFFAOYSA-N
MW469.46 g/mol
LogP2.25
Rot. Bonds3

About (5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid

(5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155858006) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155858006
Molecular FormulaC21H26F3N5O4
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name(5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCOC3(CCCN(Cc4ccccn4)C3)C2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.C2HF3O2/c1-15-11-17(22-21-15)18(25)24-9-10-26-19(14-24)6-4-8-23(13-19)12-16-5-2-3-7-20-16;3-2(4,5)1(6)7/h2-3,5,7,11H,4,6,8-10,12-14H2,1H3,(H,21,22);(H,6,7)
InChIKeyJZVCDKIIAAFGEL-UHFFFAOYSA-N
XLogP2.25
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155858006) is (5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCOC3(CCCN(Cc4ccccn4)C3)C2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JZVCDKIIAAFGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.C2HF3O2/c1-15-11-17(22-21-15)18(25)24-9-10-26-19(14-24)6-4-8-23(13-19)12-16-5-2-3-7-20-16;3-2(4,5)1(6)7/h2-3,5,7,11H,4,6,8-10,12-14H2,1H3,(H,21,22);(H,6,7).
What are the key properties of (5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
(5-methyl-1H-pyrazol-3-yl)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 2.25, 3 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)-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).