2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

C19H18F3N3O2S — CID 143731506

IUPAC2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC5(CC4)OCCO5)cc23)n1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)15-10-28-17(25-15)14-9-24-16-13(14)7-12(8-23-16)11-1-3-18(4-2-11)26-5-6-27-18/h7-11H,1-6H2,(H,23,24)
InChIKeyYBGKPXSNXPCSND-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.11
Rot. Bonds2

About 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 143731506) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID143731506
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC5(CC4)OCCO5)cc23)n1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)15-10-28-17(25-15)14-9-24-16-13(14)7-12(8-23-16)11-1-3-18(4-2-11)26-5-6-27-18/h7-11H,1-6H2,(H,23,24)
InChIKeyYBGKPXSNXPCSND-UHFFFAOYSA-N
XLogP5.11
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 143731506) is 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is FC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC5(CC4)OCCO5)cc23)n1.
What is the InChIKey of 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is YBGKPXSNXPCSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c20-19(21,22)15-10-28-17(25-15)14-9-24-16-13(14)7-12(8-23-16)11-1-3-18(4-2-11)26-5-6-27-18/h7-11H,1-6H2,(H,23,24).
What are the key properties of 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 409.43 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 143731506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).