ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate

C23H24F3N5O4S — CID 165178188

IUPACethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cnc1CNc1nc2ccc(C(C)(C)C#N)cn2c1S(=O)(=O)CC
InChIInChI=1S/C23H24F3N5O4S/c1-5-35-21(32)16-9-15(23(24,25)26)10-28-17(16)11-29-19-20(36(33,34)6-2)31-12-14(22(3,4)13-27)7-8-18(31)30-19/h7-10,12,29H,5-6,11H2,1-4H3
InChIKeyIYFCBYBVZAZOCO-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.13
Rot. Bonds8

About ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate

ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 165178188) has the molecular formula C23H24F3N5O4S and a molecular weight of 523.54 g/mol. Its IUPAC name is ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID165178188
Molecular FormulaC23H24F3N5O4S
Molecular Weight523.54 g/mol
Exact Mass523.15
IUPAC Nameethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cnc1CNc1nc2ccc(C(C)(C)C#N)cn2c1S(=O)(=O)CC
InChIInChI=1S/C23H24F3N5O4S/c1-5-35-21(32)16-9-15(23(24,25)26)10-28-17(16)11-29-19-20(36(33,34)6-2)31-12-14(22(3,4)13-27)7-8-18(31)30-19/h7-10,12,29H,5-6,11H2,1-4H3
InChIKeyIYFCBYBVZAZOCO-UHFFFAOYSA-N
XLogP4.13
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 165178188) is ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cnc1CNc1nc2ccc(C(C)(C)C#N)cn2c1S(=O)(=O)CC.
What is the InChIKey of ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IYFCBYBVZAZOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S/c1-5-35-21(32)16-9-15(23(24,25)26)10-28-17(16)11-29-19-20(36(33,34)6-2)31-12-14(22(3,4)13-27)7-8-18(31)30-19/h7-10,12,29H,5-6,11H2,1-4H3.
What are the key properties of ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 523.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 165178188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).