2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid

C24H22F3N3O6S — CID 155866398

IUPAC2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CC(c2cccnc2)C2(C1)OCCN(Cc1ccsc1)C2=O
InChIInChI=1S/C22H21N3O4S.C2HF3O2/c26-20(19-4-2-8-28-19)25-13-18(17-3-1-6-23-11-17)22(15-25)21(27)24(7-9-29-22)12-16-5-10-30-14-16;3-2(4,5)1(6)7/h1-6,8,10-11,14,18H,7,9,12-13,15H2;(H,6,7)
InChIKeyFDOQXIIOYJUEEH-UHFFFAOYSA-N
MW537.52 g/mol
LogP3.41
Rot. Bonds4

About 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid

2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (PubChem CID 155866398) has the molecular formula C24H22F3N3O6S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
PubChem CID155866398
Molecular FormulaC24H22F3N3O6S
Molecular Weight537.52 g/mol
Exact Mass537.12
IUPAC Name2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccco1)N1CC(c2cccnc2)C2(C1)OCCN(Cc1ccsc1)C2=O
InChIInChI=1S/C22H21N3O4S.C2HF3O2/c26-20(19-4-2-8-28-19)25-13-18(17-3-1-6-23-11-17)22(15-25)21(27)24(7-9-29-22)12-16-5-10-30-14-16;3-2(4,5)1(6)7/h1-6,8,10-11,14,18H,7,9,12-13,15H2;(H,6,7)
InChIKeyFDOQXIIOYJUEEH-UHFFFAOYSA-N
XLogP3.41
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Furan-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-thiophen-2-ylmethyl-carbamoyl]-methyl}-amide
CID 3211640
Furan-2-carboxylic acid {[(cyclohexylcarbamoyl-pyridin-3-yl-methyl)-thiophen-2-ylmethyl-carbamoyl]-methyl}-amide
CID 3211853
Ethyl 1-[[2-(2-furoylamino)-4,5-dimethylthien-3-yl](pyridin-3-yl)methyl]piperidine-4-carboxylate
CID 3245442
ALP-POS-b0bc6a46-7
CID 156906937
N-(pyridin-3-ylmethyl)-N-(2-(thiophen-2-yl)ethyl)furan-2-carboxamide
CID 71781276
(2R,3S)-2-propyl-1-[2-[4-(trifluoromethyl)pyridine-3-carbonyl]pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carboxylic acid
CID 141296296
1-[(4-Fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 23737699
(4S,5S)-9-[(4-fluorophenyl)methyl]-2-(furan-2-ylmethyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one
CID 124230682
(4R,5S)-9-[(4-fluorophenyl)methyl]-2-(furan-2-ylmethyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one
CID 124230683
(4R,5R)-9-[(4-fluorophenyl)methyl]-2-(furan-2-ylmethyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one
CID 124230684
(4S,5R)-9-[(4-fluorophenyl)methyl]-2-(furan-2-ylmethyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one
CID 124230685
(4R,5S)-9-[(4-fluorophenyl)methyl]-2-(furan-2-carbonyl)-4-pyridin-3-yl-6-oxa-2,9-diazaspiro[4.5]decan-10-one
CID 124231221

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (CID 155866398) is 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccco1)N1CC(c2cccnc2)C2(C1)OCCN(Cc1ccsc1)C2=O.
What is the InChIKey of 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
The InChIKey is FDOQXIIOYJUEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S.C2HF3O2/c26-20(19-4-2-8-28-19)25-13-18(17-3-1-6-23-11-17)22(15-25)21(27)24(7-9-29-22)12-16-5-10-30-14-16;3-2(4,5)1(6)7/h1-6,8,10-11,14,18H,7,9,12-13,15H2;(H,6,7).
What are the key properties of 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid has a molecular weight of 537.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonyl)-4-pyridin-3-yl-9-(thiophen-3-ylmethyl)-6-oxa-2,9-diazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).