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

C20H19F3N4O2S — CID 122462275

IUPACmethyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCSc1cc(C2(C(=O)OC)CC2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C20H19F3N4O2S/c1-4-30-14-8-11(19(5-6-19)18(28)29-3)9-24-15(14)17-26-13-7-12(20(21,22)23)10-25-16(13)27(17)2/h7-10H,4-6H2,1-3H3
InChIKeyPPKZPEXXWFHKLB-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.37
Rot. Bonds5

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

methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 122462275) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID122462275
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Namemethyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCSc1cc(C2(C(=O)OC)CC2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C20H19F3N4O2S/c1-4-30-14-8-11(19(5-6-19)18(28)29-3)9-24-15(14)17-26-13-7-12(20(21,22)23)10-25-16(13)27(17)2/h7-10H,4-6H2,1-3H3
InChIKeyPPKZPEXXWFHKLB-UHFFFAOYSA-N
XLogP4.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate (CID 122462275) is methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate is CCSc1cc(C2(C(=O)OC)CC2)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is PPKZPEXXWFHKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-4-30-14-8-11(19(5-6-19)18(28)29-3)9-24-15(14)17-26-13-7-12(20(21,22)23)10-25-16(13)27(17)2/h7-10H,4-6H2,1-3H3.
What are the key properties of methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 122462275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).