1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C24H27F6N3O6 — CID 118746507

IUPAC1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CC(c2cccnc2)C(=O)N3C)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.2C2HF3O2/c1-15-5-6-17(25-15)14-23-10-7-20(8-11-23)12-18(19(24)22(20)2)16-4-3-9-21-13-16;2*3-2(4,5)1(6)7/h3-6,9,13,18H,7-8,10-12,14H2,1-2H3;2*(H,6,7)
InChIKeyQWJKYKBIRQTSCK-UHFFFAOYSA-N
MW567.48 g/mol
LogP4.23
Rot. Bonds3

About 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746507) has the molecular formula C24H27F6N3O6 and a molecular weight of 567.48 g/mol. Its IUPAC name is 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746507
Molecular FormulaC24H27F6N3O6
Molecular Weight567.48 g/mol
Exact Mass567.18
IUPAC Name1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)CC(c2cccnc2)C(=O)N3C)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.2C2HF3O2/c1-15-5-6-17(25-15)14-23-10-7-20(8-11-23)12-18(19(24)22(20)2)16-4-3-9-21-13-16;2*3-2(4,5)1(6)7/h3-6,9,13,18H,7-8,10-12,14H2,1-2H3;2*(H,6,7)
InChIKeyQWJKYKBIRQTSCK-UHFFFAOYSA-N
XLogP4.23
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-[(5-methylfuran-2-yl)methyl]-4-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155824762
8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155848726
8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696960
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155833321
(3R)-1-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469562
9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696831
(3S)-1-methyl-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469573
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538
1-methyl-8-(2-methylfuran-3-carbonyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 118739746
3,7-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155845884
(3S)-8-(5-fluoropyrimidin-2-yl)-1-methyl-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97406702
8-(5-fluoropyrimidin-2-yl)-1-methyl-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 131654715

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118746507) is 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CC(c2cccnc2)C(=O)N3C)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QWJKYKBIRQTSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.2C2HF3O2/c1-15-5-6-17(25-15)14-23-10-7-20(8-11-23)12-18(19(24)22(20)2)16-4-3-9-21-13-16;2*3-2(4,5)1(6)7/h3-6,9,13,18H,7-8,10-12,14H2,1-2H3;2*(H,6,7).
What are the key properties of 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.48 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).