2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C26H30F3N9O3 — CID 135356453

IUPAC2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)OCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C26H30F3N9O3/c1-34-7-9-35(10-8-34)22(39)15-36-14-18(13-30-36)31-24-32-23-21(3-2-6-37(23)33-24)17-11-19-4-5-20(12-17)38(19)25(40)41-16-26(27,28)29/h2-3,6,11,13-14,19-20H,4-5,7-10,12,15-16H2,1H3,(H,31,33)
InChIKeyYNHIVBNWXCYKEZ-UHFFFAOYSA-N
MW573.58 g/mol
LogP2.76
Rot. Bonds6

About 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 135356453) has the molecular formula C26H30F3N9O3 and a molecular weight of 573.58 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID135356453
Molecular FormulaC26H30F3N9O3
Molecular Weight573.58 g/mol
Exact Mass573.24
IUPAC Name2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)OCC(F)(F)F)cccn4n3)cn2)CC1
InChIInChI=1S/C26H30F3N9O3/c1-34-7-9-35(10-8-34)22(39)15-36-14-18(13-30-36)31-24-32-23-21(3-2-6-37(23)33-24)17-11-19-4-5-20(12-17)38(19)25(40)41-16-26(27,28)29/h2-3,6,11,13-14,19-20H,4-5,7-10,12,15-16H2,1H3,(H,31,33)
InChIKeyYNHIVBNWXCYKEZ-UHFFFAOYSA-N
XLogP2.76
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.58
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 135356453) is 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5=CC6CCC(C5)N6C(=O)OCC(F)(F)F)cccn4n3)cn2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is YNHIVBNWXCYKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N9O3/c1-34-7-9-35(10-8-34)22(39)15-36-14-18(13-30-36)31-24-32-23-21(3-2-6-37(23)33-24)17-11-19-4-5-20(12-17)38(19)25(40)41-16-26(27,28)29/h2-3,6,11,13-14,19-20H,4-5,7-10,12,15-16H2,1H3,(H,31,33).
What are the key properties of 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 573.58 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 135356453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).