3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O4 — CID 155860680

IUPAC3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCC(c2nnn3cc(-c4cccnc4)ccc23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5.2C2HF3O2/c1-13(2)22-9-7-16(11-22)18-17-6-5-15(12-23(17)21-20-18)14-4-3-8-19-10-14;2*3-2(4,5)1(6)7/h3-6,8,10,12-13,16H,7,9,11H2,1-2H3;2*(H,6,7)
InChIKeyKSMMDHWXSRGLSG-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.26
Rot. Bonds3

About 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860680) has the molecular formula C22H23F6N5O4 and a molecular weight of 535.45 g/mol. Its IUPAC name is 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155860680
Molecular FormulaC22H23F6N5O4
Molecular Weight535.45 g/mol
Exact Mass535.17
IUPAC Name3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCC(c2nnn3cc(-c4cccnc4)ccc23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5.2C2HF3O2/c1-13(2)22-9-7-16(11-22)18-17-6-5-15(12-23(17)21-20-18)14-4-3-8-19-10-14;2*3-2(4,5)1(6)7/h3-6,8,10,12-13,16H,7,9,11H2,1-2H3;2*(H,6,7)
InChIKeyKSMMDHWXSRGLSG-UHFFFAOYSA-N
XLogP4.26
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
CID 155825843
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
6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155851702
2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)-4-(pyridin-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155834497
[3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155862934
(1-methylpyrrol-2-yl)-[3-(6-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155863827
4-(furan-3-ylmethyl)-2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155831144
6-(3-fluorophenyl)-3-[1-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 171697135
3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171694661
[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837546
2-(4-propan-2-ylphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 69244109
3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]-6-phenyltriazolo[1,5-a]pyridine
CID 131671067

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155860680) is 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCC(c2nnn3cc(-c4cccnc4)ccc23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KSMMDHWXSRGLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5.2C2HF3O2/c1-13(2)22-9-7-16(11-22)18-17-6-5-15(12-23(17)21-20-18)14-4-3-8-19-10-14;2*3-2(4,5)1(6)7/h3-6,8,10,12-13,16H,7,9,11H2,1-2H3;2*(H,6,7).
What are the key properties of 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).