1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one

C21H21F3N6OS — CID 177236224

IUPAC1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(-c3nc4cc(C(F)(F)F)cnc4n3C)c(SCC)nn2c1C
InChIInChI=1S/C21H21F3N6OS/c1-5-7-15(31)13-10-26-18-16(20(32-6-2)28-30(18)11(13)3)19-27-14-8-12(21(22,23)24)9-25-17(14)29(19)4/h8-10H,5-7H2,1-4H3
InChIKeyYGIKOSFLSRMPPQ-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.10
Rot. Bonds6

About 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one

1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one (PubChem CID 177236224) has the molecular formula C21H21F3N6OS and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one
PubChem CID177236224
Molecular FormulaC21H21F3N6OS
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC Name1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(-c3nc4cc(C(F)(F)F)cnc4n3C)c(SCC)nn2c1C
InChIInChI=1S/C21H21F3N6OS/c1-5-7-15(31)13-10-26-18-16(20(32-6-2)28-30(18)11(13)3)19-27-14-8-12(21(22,23)24)9-25-17(14)29(19)4/h8-10H,5-7H2,1-4H3
InChIKeyYGIKOSFLSRMPPQ-UHFFFAOYSA-N
XLogP5.10
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one?
The IUPAC name of 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one (CID 177236224) is 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one.
What is the SMILES notation for 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one?
The canonical SMILES for 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one is CCCC(=O)c1cnc2c(-c3nc4cc(C(F)(F)F)cnc4n3C)c(SCC)nn2c1C.
What is the InChIKey of 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one?
The InChIKey is YGIKOSFLSRMPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6OS/c1-5-7-15(31)13-10-26-18-16(20(32-6-2)28-30(18)11(13)3)19-27-14-8-12(21(22,23)24)9-25-17(14)29(19)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one?
1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one has a molecular weight of 462.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethylsulfanyl-7-methyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]butan-1-one is sourced from PubChem (CID 177236224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).