6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile

C18H11F6N9 — CID 156811801

IUPAC6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
SMILESC[C@H](Nc1nnc2c(C(F)(F)F)cc(C(F)(F)F)cn12)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C18H11F6N9/c1-9(14-27-8-28-33(14)13-3-2-10(5-25)6-26-13)29-16-31-30-15-12(18(22,23)24)4-11(7-32(15)16)17(19,20)21/h2-4,6-9H,1H3,(H,29,31)/t9-/m0/s1
InChIKeyFQOXJWIVERIVKQ-VIFPVBQESA-N
MW467.34 g/mol
LogP3.79
Rot. Bonds4

About 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile

6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile (PubChem CID 156811801) has the molecular formula C18H11F6N9 and a molecular weight of 467.34 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
PubChem CID156811801
Molecular FormulaC18H11F6N9
Molecular Weight467.34 g/mol
Exact Mass467.10
IUPAC Name6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
SMILESC[C@H](Nc1nnc2c(C(F)(F)F)cc(C(F)(F)F)cn12)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C18H11F6N9/c1-9(14-27-8-28-33(14)13-3-2-10(5-25)6-26-13)29-16-31-30-15-12(18(22,23)24)4-11(7-32(15)16)17(19,20)21/h2-4,6-9H,1H3,(H,29,31)/t9-/m0/s1
InChIKeyFQOXJWIVERIVKQ-VIFPVBQESA-N
XLogP3.79
TPSA109.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile (CID 156811801) is 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile is C[C@H](Nc1nnc2c(C(F)(F)F)cc(C(F)(F)F)cn12)c1ncnn1-c1ccc(C#N)cn1.
What is the InChIKey of 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is FQOXJWIVERIVKQ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H11F6N9/c1-9(14-27-8-28-33(14)13-3-2-10(5-25)6-26-13)29-16-31-30-15-12(18(22,23)24)4-11(7-32(15)16)17(19,20)21/h2-4,6-9H,1H3,(H,29,31)/t9-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 467.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[6,8-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 156811801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).