[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C21H27F3N6O3 — CID 155847837

IUPAC[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(C(=O)c2cnccn2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O.C2HF3O2/c1-23-14-16(12-22-23)15-24-8-2-19(3-9-24)4-10-25(11-5-19)18(26)17-13-20-6-7-21-17;3-2(4,5)1(6)7/h6-7,12-14H,2-5,8-11,15H2,1H3;(H,6,7)
InChIKeyJNIUEZLTDPOJSD-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.36
Rot. Bonds3

About [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847837) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155847837
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC Name[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CCN(C(=O)c2cnccn2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O.C2HF3O2/c1-23-14-16(12-22-23)15-24-8-2-19(3-9-24)4-10-25(11-5-19)18(26)17-13-20-6-7-21-17;3-2(4,5)1(6)7/h6-7,12-14H,2-5,8-11,15H2,1H3;(H,6,7)
InChIKeyJNIUEZLTDPOJSD-UHFFFAOYSA-N
XLogP2.36
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155847837) is [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CC2)CCN(C(=O)c2cnccn2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JNIUEZLTDPOJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O.C2HF3O2/c1-23-14-16(12-22-23)15-24-8-2-19(3-9-24)4-10-25(11-5-19)18(26)17-13-20-6-7-21-17;3-2(4,5)1(6)7/h6-7,12-14H,2-5,8-11,15H2,1H3;(H,6,7).
What are the key properties of [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.48 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).