2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)

C24H21F6N5O5S — CID 155831157

IUPAC2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2ccc3c(C4CN(Cc5ccsc5)CCO4)nnn3c2)ccn1
InChIInChI=1S/C20H19N5OS.2C2HF3O2/c1-2-18-20(19-13-24(8-9-26-19)11-15-5-10-27-14-15)22-23-25(18)12-17(1)16-3-6-21-7-4-16;2*3-2(4,5)1(6)7/h1-7,10,12,14,19H,8-9,11,13H2;2*(H,6,7)
InChIKeyYBOUNWBDUOXXOW-UHFFFAOYSA-N
MW605.52 g/mol
LogP4.69
Rot. Bonds4

About 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)

2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831157) has the molecular formula C24H21F6N5O5S and a molecular weight of 605.52 g/mol. Its IUPAC name is 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831157
Molecular FormulaC24H21F6N5O5S
Molecular Weight605.52 g/mol
Exact Mass605.12
IUPAC Name2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2ccc3c(C4CN(Cc5ccsc5)CCO4)nnn3c2)ccn1
InChIInChI=1S/C20H19N5OS.2C2HF3O2/c1-2-18-20(19-13-24(8-9-26-19)11-15-5-10-27-14-15)22-23-25(18)12-17(1)16-3-6-21-7-4-16;2*3-2(4,5)1(6)7/h1-7,10,12,14,19H,8-9,11,13H2;2*(H,6,7)
InChIKeyYBOUNWBDUOXXOW-UHFFFAOYSA-N
XLogP4.69
TPSA130.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155831157) is 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2ccc3c(C4CN(Cc5ccsc5)CCO4)nnn3c2)ccn1.
What is the InChIKey of 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YBOUNWBDUOXXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS.2C2HF3O2/c1-2-18-20(19-13-24(8-9-26-19)11-15-5-10-27-14-15)22-23-25(18)12-17(1)16-3-6-21-7-4-16;2*3-2(4,5)1(6)7/h1-7,10,12,14,19H,8-9,11,13H2;2*(H,6,7).
What are the key properties of 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)?
2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 605.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).