ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate

C22H26F3N5O2 — CID 131980658

IUPACethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(CN(C)CCNC)c2)nc2c1cnn2CC(F)(F)F
InChIInChI=1S/C22H26F3N5O2/c1-4-32-21(31)17-11-19(28-20-18(17)12-27-30(20)14-22(23,24)25)16-7-5-6-15(10-16)13-29(3)9-8-26-2/h5-7,10-12,26H,4,8-9,13-14H2,1-3H3
InChIKeyBGFZXYQEGGBVNQ-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.49
Rot. Bonds9

About ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 131980658) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID131980658
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Nameethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(CN(C)CCNC)c2)nc2c1cnn2CC(F)(F)F
InChIInChI=1S/C22H26F3N5O2/c1-4-32-21(31)17-11-19(28-20-18(17)12-27-30(20)14-22(23,24)25)16-7-5-6-15(10-16)13-29(3)9-8-26-2/h5-7,10-12,26H,4,8-9,13-14H2,1-3H3
InChIKeyBGFZXYQEGGBVNQ-UHFFFAOYSA-N
XLogP3.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 131980658) is ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2cccc(CN(C)CCNC)c2)nc2c1cnn2CC(F)(F)F.
What is the InChIKey of ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is BGFZXYQEGGBVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-4-32-21(31)17-11-19(28-20-18(17)12-27-30(20)14-22(23,24)25)16-7-5-6-15(10-16)13-29(3)9-8-26-2/h5-7,10-12,26H,4,8-9,13-14H2,1-3H3.
What are the key properties of ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 131980658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).