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

C20H24F3N5O4 — CID 118744405

IUPAC5-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
SMILESCC1N(c2cnn(C)c2)C(=O)COC12CCN(c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-14-18(6-9-22(10-7-18)16-5-3-4-8-19-16)25-13-17(24)23(14)15-11-20-21(2)12-15;3-2(4,5)1(6)7/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3;(H,6,7)
InChIKeyATDNSXPZNJJTPU-UHFFFAOYSA-N
MW455.44 g/mol
LogP2.24
Rot. Bonds2

About 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

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 (PubChem CID 118744405) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID118744405
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name5-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
SMILESCC1N(c2cnn(C)c2)C(=O)COC12CCN(c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.C2HF3O2/c1-14-18(6-9-22(10-7-18)16-5-3-4-8-19-16)25-13-17(24)23(14)15-11-20-21(2)12-15;3-2(4,5)1(6)7/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3;(H,6,7)
InChIKeyATDNSXPZNJJTPU-UHFFFAOYSA-N
XLogP2.24
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-Methoxy-1-[4-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]ethanone
CID 97362333
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-(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
5-Methyl-4-(1-methylpyrazol-4-yl)-9-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118744406
4-(4-aminopyrazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 117076683
8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118742615
2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743202
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
2-Methoxy-1-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118744171
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
8-(5-Methyl-1,3,4-oxadiazol-2-yl)-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744621

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1N(c2cnn(C)c2)C(=O)COC12CCN(c1ccccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ATDNSXPZNJJTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.C2HF3O2/c1-14-18(6-9-22(10-7-18)16-5-3-4-8-19-16)25-13-17(24)23(14)15-11-20-21(2)12-15;3-2(4,5)1(6)7/h3-5,8,11-12,14H,6-7,9-10,13H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 455.44 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118744405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).