1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone

C22H20ClF3N4O3S — CID 46865118

IUPAC1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone
SMILESCC(=O)N1CCSC12CCN(C(=O)c1nc3c(C(F)(F)F)cc(-c4ccoc4)cn3c1Cl)CC2
InChIInChI=1S/C22H20ClF3N4O3S/c1-13(31)30-7-9-34-21(30)3-5-28(6-4-21)20(32)17-18(23)29-11-15(14-2-8-33-12-14)10-16(19(29)27-17)22(24,25)26/h2,8,10-12H,3-7,9H2,1H3
InChIKeyWMHMAFQWFLITTR-UHFFFAOYSA-N
MW512.94 g/mol
LogP4.79
Rot. Bonds2

About 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone

1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone (PubChem CID 46865118) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone.

Molecular Properties

Compound Name1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone
PubChem CID46865118
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC Name1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone
SMILESCC(=O)N1CCSC12CCN(C(=O)c1nc3c(C(F)(F)F)cc(-c4ccoc4)cn3c1Cl)CC2
InChIInChI=1S/C22H20ClF3N4O3S/c1-13(31)30-7-9-34-21(30)3-5-28(6-4-21)20(32)17-18(23)29-11-15(14-2-8-33-12-14)10-16(19(29)27-17)22(24,25)26/h2,8,10-12H,3-7,9H2,1H3
InChIKeyWMHMAFQWFLITTR-UHFFFAOYSA-N
XLogP4.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone?
The IUPAC name of 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone (CID 46865118) is 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone.
What is the SMILES notation for 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone?
The canonical SMILES for 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone is CC(=O)N1CCSC12CCN(C(=O)c1nc3c(C(F)(F)F)cc(-c4ccoc4)cn3c1Cl)CC2.
What is the InChIKey of 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone?
The InChIKey is WMHMAFQWFLITTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c1-13(31)30-7-9-34-21(30)3-5-28(6-4-21)20(32)17-18(23)29-11-15(14-2-8-33-12-14)10-16(19(29)27-17)22(24,25)26/h2,8,10-12H,3-7,9H2,1H3.
What are the key properties of 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone?
1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone has a molecular weight of 512.94 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]ethanone is sourced from PubChem (CID 46865118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).