4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C20H25F3N4O5 — CID 118744871

IUPAC4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCC2(CC1)CN(c1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O3.C2HF3O2/c23-16-13-25-18(14-22(16)15-4-3-7-19-12-15)5-10-21(11-6-18)17(24)20-8-1-2-9-20;3-2(4,5)1(6)7/h3-4,7,12H,1-2,5-6,8-11,13-14H2;(H,6,7)
InChIKeyGMHIPCOWUOXLJF-UHFFFAOYSA-N
MW458.44 g/mol
LogP2.13
Rot. Bonds1

About 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744871) has the molecular formula C20H25F3N4O5 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744871
Molecular FormulaC20H25F3N4O5
Molecular Weight458.44 g/mol
Exact Mass458.18
IUPAC Name4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCC2(CC1)CN(c1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O3.C2HF3O2/c23-16-13-25-18(14-22(16)15-4-3-7-19-12-15)5-10-21(11-6-18)17(24)20-8-1-2-9-20;3-2(4,5)1(6)7/h3-4,7,12H,1-2,5-6,8-11,13-14H2;(H,6,7)
InChIKeyGMHIPCOWUOXLJF-UHFFFAOYSA-N
XLogP2.13
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-Pyridin-4-yl-2,8-diaza-spiro[4.5]decane-8-carbonyl)-piperidin-4-yloxy]-acetic acid
CID 9844061
[1-(8-Pyridin-4-yl-2,8-diaza-spiro[4.5]decane-2-carbonyl)-piperidin-4-yloxy]-acetic acid
CID 9865840
N,N-dimethyl-3-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97372506
9-[2-(Dimethylamino)ethyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392243
4-Pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451080
9-(2-Cyclopropylacetyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471474
N-[2-oxo-2-(3-oxo-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]acetamide
CID 97471475
9-(2-Cyclopropylacetyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118742464
9-(3-Fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118742821
N,N-dimethyl-4-[(6-methyl-2-pyridinyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 118743262
9-[(1-Methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743647
9-Cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743823

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118744871) is 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1CCC2(CC1)CN(c1cccnc1)C(=O)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is GMHIPCOWUOXLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.C2HF3O2/c23-16-13-25-18(14-22(16)15-4-3-7-19-12-15)5-10-21(11-6-18)17(24)20-8-1-2-9-20;3-2(4,5)1(6)7/h3-4,7,12H,1-2,5-6,8-11,13-14H2;(H,6,7).
What are the key properties of 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-9-(pyrrolidine-1-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).