[8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

C22H25F3N4O4 — CID 118744868

IUPAC[8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N1CCC2(CCN(C(=O)c3cccnc3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-22-10-3-5-17(22)19(26)23-11-6-20(7-12-23)8-13-24(15-20)18(25)16-4-2-9-21-14-16;3-2(4,5)1(6)7/h2-5,9-10,14H,6-8,11-13,15H2,1H3;(H,6,7)
InChIKeyAUVCPNMDTZPNAO-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.82
Rot. Bonds2

About [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid

[8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744868) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118744868
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name[8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)N1CCC2(CCN(C(=O)c3cccnc3)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-22-10-3-5-17(22)19(26)23-11-6-20(7-12-23)8-13-24(15-20)18(25)16-4-2-9-21-14-16;3-2(4,5)1(6)7/h2-5,9-10,14H,6-8,11-13,15H2,1H3;(H,6,7)
InChIKeyAUVCPNMDTZPNAO-UHFFFAOYSA-N
XLogP2.82
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 118744868) is [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)N1CCC2(CCN(C(=O)c3cccnc3)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AUVCPNMDTZPNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c1-22-10-3-5-17(22)19(26)23-11-6-20(7-12-23)8-13-24(15-20)18(25)16-4-2-9-21-14-16;3-2(4,5)1(6)7/h2-5,9-10,14H,6-8,11-13,15H2,1H3;(H,6,7).
What are the key properties of [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid?
[8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).