ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol

C44H50F6N10O3 — CID 121282014

IUPACethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2cccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)CC1.CCOC(=O)C1CCC(Nc2cccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)CC1
InChIInChI=1S/C22H24F3N5O2.C22H26F3N5O/c1-2-32-20(31)14-6-10-16(11-7-14)26-18-4-3-5-19-28-21(29-30(18)19)27-17-12-8-15(9-13-17)22(23,24)25;1-21(2,31)14-6-10-16(11-7-14)26-18-4-3-5-19-28-20(29-30(18)19)27-17-12-8-15(9-13-17)22(23,24)25/h3-5,8-9,12-14,16,26H,2,6-7,10-11H2,1H3,(H,27,29);3-5,8-9,12-14,16,26,31H,6-7,10-11H2,1-2H3,(H,27,29)
InChIKeyQGVMUGQGAQOFLO-UHFFFAOYSA-N
MW880.94 g/mol
LogP10.26
Rot. Bonds11

About ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol

ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 121282014) has the molecular formula C44H50F6N10O3 and a molecular weight of 880.94 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol
PubChem CID121282014
Molecular FormulaC44H50F6N10O3
Molecular Weight880.94 g/mol
Exact Mass880.40
IUPAC Nameethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2cccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)CC1.CCOC(=O)C1CCC(Nc2cccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)CC1
InChIInChI=1S/C22H24F3N5O2.C22H26F3N5O/c1-2-32-20(31)14-6-10-16(11-7-14)26-18-4-3-5-19-28-21(29-30(18)19)27-17-12-8-15(9-13-17)22(23,24)25;1-21(2,31)14-6-10-16(11-7-14)26-18-4-3-5-19-28-20(29-30(18)19)27-17-12-8-15(9-13-17)22(23,24)25/h3-5,8-9,12-14,16,26H,2,6-7,10-11H2,1H3,(H,27,29);3-5,8-9,12-14,16,26,31H,6-7,10-11H2,1-2H3,(H,27,29)
InChIKeyQGVMUGQGAQOFLO-UHFFFAOYSA-N
XLogP10.26
TPSA155.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.94
LogP ≤ 510.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol (CID 121282014) is ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2cccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)CC1.CCOC(=O)C1CCC(Nc2cccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)CC1.
What is the InChIKey of ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is QGVMUGQGAQOFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2.C22H26F3N5O/c1-2-32-20(31)14-6-10-16(11-7-14)26-18-4-3-5-19-28-21(29-30(18)19)27-17-12-8-15(9-13-17)22(23,24)25;1-21(2,31)14-6-10-16(11-7-14)26-18-4-3-5-19-28-20(29-30(18)19)27-17-12-8-15(9-13-17)22(23,24)25/h3-5,8-9,12-14,16,26H,2,6-7,10-11H2,1H3,(H,27,29);3-5,8-9,12-14,16,26,31H,6-7,10-11H2,1-2H3,(H,27,29).
What are the key properties of ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol?
ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 880.94 g/mol, XLogP of 10.26, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 121282014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).