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

C24H21F6N5O5S — CID 155825846

IUPAC4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOC(c3nnn4cc(-c5cccs5)ccc34)C2)nc1
InChIInChI=1S/C20H19N5OS.2C2HF3O2/c1-2-8-21-16(4-1)13-24-9-10-26-18(14-24)20-17-7-6-15(12-25(17)23-22-20)19-5-3-11-27-19;2*3-2(4,5)1(6)7/h1-8,11-12,18H,9-10,13-14H2;2*(H,6,7)
InChIKeyDKOHAVSAYIVAEB-UHFFFAOYSA-N
MW605.52 g/mol
LogP4.69
Rot. Bonds4

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

4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825846) has the molecular formula C24H21F6N5O5S and a molecular weight of 605.52 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825846
Molecular FormulaC24H21F6N5O5S
Molecular Weight605.52 g/mol
Exact Mass605.12
IUPAC Name4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOC(c3nnn4cc(-c5cccs5)ccc34)C2)nc1
InChIInChI=1S/C20H19N5OS.2C2HF3O2/c1-2-8-21-16(4-1)13-24-9-10-26-18(14-24)20-17-7-6-15(12-25(17)23-22-20)19-5-3-11-27-19;2*3-2(4,5)1(6)7/h1-8,11-12,18H,9-10,13-14H2;2*(H,6,7)
InChIKeyDKOHAVSAYIVAEB-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 4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155825846) is 4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOC(c3nnn4cc(-c5cccs5)ccc34)C2)nc1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DKOHAVSAYIVAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS.2C2HF3O2/c1-2-8-21-16(4-1)13-24-9-10-26-18(14-24)20-17-7-6-15(12-25(17)23-22-20)19-5-3-11-27-19;2*3-2(4,5)1(6)7/h1-8,11-12,18H,9-10,13-14H2;2*(H,6,7).
What are the key properties of 4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)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 4-(pyridin-2-ylmethyl)-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).