[(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol

C20H22F3N5O — CID 67293945

IUPAC[(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol
SMILESOC[C@H]1CCCC[C@H]1Nc1cccc2nc(Nc3ccc(C(F)(F)F)cc3)nn12
InChIInChI=1S/C20H22F3N5O/c21-20(22,23)14-8-10-15(11-9-14)24-19-26-18-7-3-6-17(28(18)27-19)25-16-5-2-1-4-13(16)12-29/h3,6-11,13,16,25,29H,1-2,4-5,12H2,(H,24,27)/t13-,16-/m1/s1
InChIKeyKIUTVWTXWHINPY-CZUORRHYSA-N
MW405.42 g/mol
LogP4.45
Rot. Bonds5

About [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol

[(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol (PubChem CID 67293945) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol
PubChem CID67293945
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name[(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol
SMILESOC[C@H]1CCCC[C@H]1Nc1cccc2nc(Nc3ccc(C(F)(F)F)cc3)nn12
InChIInChI=1S/C20H22F3N5O/c21-20(22,23)14-8-10-15(11-9-14)24-19-26-18-7-3-6-17(28(18)27-19)25-16-5-2-1-4-13(16)12-29/h3,6-11,13,16,25,29H,1-2,4-5,12H2,(H,24,27)/t13-,16-/m1/s1
InChIKeyKIUTVWTXWHINPY-CZUORRHYSA-N
XLogP4.45
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol?
The IUPAC name of [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol (CID 67293945) is [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol is OC[C@H]1CCCC[C@H]1Nc1cccc2nc(Nc3ccc(C(F)(F)F)cc3)nn12.
What is the InChIKey of [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol?
The InChIKey is KIUTVWTXWHINPY-CZUORRHYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c21-20(22,23)14-8-10-15(11-9-14)24-19-26-18-7-3-6-17(28(18)27-19)25-16-5-2-1-4-13(16)12-29/h3,6-11,13,16,25,29H,1-2,4-5,12H2,(H,24,27)/t13-,16-/m1/s1.
What are the key properties of [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol?
[(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 405.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 67293945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).