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

C27H23F9N6O7 — CID 155825843

IUPAC4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOC(c3nnn4cc(-c5cccnc5)ccc34)C2)c1
InChIInChI=1S/C21H20N6O.3C2HF3O2/c1-3-16(11-22-7-1)13-26-9-10-28-20(15-26)21-19-6-5-18(14-27(19)25-24-21)17-4-2-8-23-12-17;3*3-2(4,5)1(6)7/h1-8,11-12,14,20H,9-10,13,15H2;3*(H,6,7)
InChIKeyPJEYFXDTCUIKIB-UHFFFAOYSA-N
MW714.50 g/mol
LogP4.66
Rot. Bonds4

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

4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155825843) has the molecular formula C27H23F9N6O7 and a molecular weight of 714.50 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155825843
Molecular FormulaC27H23F9N6O7
Molecular Weight714.50 g/mol
Exact Mass714.15
IUPAC Name4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOC(c3nnn4cc(-c5cccnc5)ccc34)C2)c1
InChIInChI=1S/C21H20N6O.3C2HF3O2/c1-3-16(11-22-7-1)13-26-9-10-28-20(15-26)21-19-6-5-18(14-27(19)25-24-21)17-4-2-8-23-12-17;3*3-2(4,5)1(6)7/h1-8,11-12,14,20H,9-10,13,15H2;3*(H,6,7)
InChIKeyPJEYFXDTCUIKIB-UHFFFAOYSA-N
XLogP4.66
TPSA180.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.50
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155830800
4-(furan-3-ylmethyl)-2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155831144
2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)-4-(pyridin-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155834497
4-(furan-2-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine
CID 131673641
4-(furan-3-ylmethyl)-2-[6-(4-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155850841
2-[6-(4-methylphenyl)triazolo[1,5-a]pyridin-3-yl]-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid
CID 155825790
3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155860680
6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155851702
3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]-6-phenyltriazolo[1,5-a]pyridine
CID 131671067
(5aR,9aS)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695773
(4-methylphenyl)-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852687
4-[(4-methoxyphenyl)methyl]-2-[6-(4-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]morpholine
CID 131673621

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid) (CID 155825843) is 4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOC(c3nnn4cc(-c5cccnc5)ccc34)C2)c1.
What is the InChIKey of 4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is PJEYFXDTCUIKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.3C2HF3O2/c1-3-16(11-22-7-1)13-26-9-10-28-20(15-26)21-19-6-5-18(14-27(19)25-24-21)17-4-2-8-23-12-17;3*3-2(4,5)1(6)7/h1-8,11-12,14,20H,9-10,13,15H2;3*(H,6,7).
What are the key properties of 4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)?
4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 714.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).