6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

C26H22F7N5O4 — CID 155851702

IUPAC6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(-c2ccc3c(C4CCCN4Cc4cccnc4)nnn3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20FN5.2C2HF3O2/c23-19-6-1-5-17(12-19)18-8-9-21-22(25-26-28(21)15-18)20-7-3-11-27(20)14-16-4-2-10-24-13-16;2*3-2(4,5)1(6)7/h1-2,4-6,8-10,12-13,15,20H,3,7,11,14H2;2*(H,6,7)
InChIKeyQDQNYKPTIWMSIC-UHFFFAOYSA-N
MW601.48 g/mol
LogP5.53
Rot. Bonds4

About 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851702) has the molecular formula C26H22F7N5O4 and a molecular weight of 601.48 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851702
Molecular FormulaC26H22F7N5O4
Molecular Weight601.48 g/mol
Exact Mass601.16
IUPAC Name6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(-c2ccc3c(C4CCCN4Cc4cccnc4)nnn3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20FN5.2C2HF3O2/c23-19-6-1-5-17(12-19)18-8-9-21-22(25-26-28(21)15-18)20-7-3-11-27(20)14-16-4-2-10-24-13-16;2*3-2(4,5)1(6)7/h1-2,4-6,8-10,12-13,15,20H,3,7,11,14H2;2*(H,6,7)
InChIKeyQDQNYKPTIWMSIC-UHFFFAOYSA-N
XLogP5.53
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 134073507
6-cyclopropyl-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine
CID 155899682
4-(pyridin-3-ylmethyl)-2-(6-pyridin-3-yltriazolo[1,5-a]pyridin-3-yl)morpholine;tris(2,2,2-trifluoroacetic acid)
CID 155825843
[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
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
1-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-6-pyridin-3-ylimidazo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155847039
(2S)-N-[4-(3-fluorophenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 42518874
3-(1-propan-2-ylpyrrolidin-3-yl)-6-pyridin-3-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155860680
3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]-6-phenyltriazolo[1,5-a]pyridine
CID 131671067
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
2-(3-fluorophenyl)-5-[(2R)-1-(pyridin-3-ylmethyl)piperidin-2-yl]pyridine
CID 124995760
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155851702) is 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(-c2ccc3c(C4CCCN4Cc4cccnc4)nnn3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QDQNYKPTIWMSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5.2C2HF3O2/c23-19-6-1-5-17(12-19)18-8-9-21-22(25-26-28(21)15-18)20-7-3-11-27(20)14-16-4-2-10-24-13-16;2*3-2(4,5)1(6)7/h1-2,4-6,8-10,12-13,15,20H,3,7,11,14H2;2*(H,6,7).
What are the key properties of 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 601.48 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).