7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C19H28F3N5O4 — CID 118744245

IUPAC7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(C)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-4-21-12-17(7-16(21)24)11-20(5-6-22(13-17)14(2)23)10-15-8-18-19(3)9-15;3-2(4,5)1(6)7/h8-9H,4-7,10-13H2,1-3H3;(H,6,7)
InChIKeyQYFMCHXPBOVINI-UHFFFAOYSA-N
MW447.46 g/mol
LogP0.96
Rot. Bonds3

About 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744245) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744245
Molecular FormulaC19H28F3N5O4
Molecular Weight447.46 g/mol
Exact Mass447.21
IUPAC Name7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(C)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-4-21-12-17(7-16(21)24)11-20(5-6-22(13-17)14(2)23)10-15-8-18-19(3)9-15;3-2(4,5)1(6)7/h8-9H,4-7,10-13H2,1-3H3;(H,6,7)
InChIKeyQYFMCHXPBOVINI-UHFFFAOYSA-N
XLogP0.96
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118744245) is 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CCN1CC2(CC1=O)CN(Cc1cnn(C)c1)CCN(C(C)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is QYFMCHXPBOVINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.C2HF3O2/c1-4-21-12-17(7-16(21)24)11-20(5-6-22(13-17)14(2)23)10-15-8-18-19(3)9-15;3-2(4,5)1(6)7/h8-9H,4-7,10-13H2,1-3H3;(H,6,7).
What are the key properties of 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.46 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-ethyl-10-[(1-methylpyrazol-4-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).