[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone

C21H22F3N5OS — CID 144680995

IUPAC[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCCSc1cc(C(=O)N2CCCCC2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C21H22F3N5OS/c1-3-31-16-9-13(20(30)29-7-5-4-6-8-29)11-25-17(16)19-27-15-10-14(21(22,23)24)12-26-18(15)28(19)2/h9-12H,3-8H2,1-2H3
InChIKeyPCJBXLNGARWQJG-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.79
Rot. Bonds4

About [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone

[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 144680995) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID144680995
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCCSc1cc(C(=O)N2CCCCC2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C21H22F3N5OS/c1-3-31-16-9-13(20(30)29-7-5-4-6-8-29)11-25-17(16)19-27-15-10-14(21(22,23)24)12-26-18(15)28(19)2/h9-12H,3-8H2,1-2H3
InChIKeyPCJBXLNGARWQJG-UHFFFAOYSA-N
XLogP4.79
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone (CID 144680995) is [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone is CCSc1cc(C(=O)N2CCCCC2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is PCJBXLNGARWQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-3-31-16-9-13(20(30)29-7-5-4-6-8-29)11-25-17(16)19-27-15-10-14(21(22,23)24)12-26-18(15)28(19)2/h9-12H,3-8H2,1-2H3.
What are the key properties of [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone?
[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 449.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 144680995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).