2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid)

C31H30F9N5O6 — CID 155831070

IUPAC2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCN(C)C(c3cn4c(-c5ccncc5)cccc4n3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N5.3C2HF3O2/c1-19-5-3-6-20(15-19)16-29-14-13-28(2)24(18-29)22-17-30-23(7-4-8-25(30)27-22)21-9-11-26-12-10-21;3*3-2(4,5)1(6)7/h3-12,15,17,24H,13-14,16,18H2,1-2H3;3*(H,6,7)
InChIKeyCJTYNADTCKJPLM-UHFFFAOYSA-N
MW739.59 g/mol
LogP6.09
Rot. Bonds4

About 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid)

2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155831070) has the molecular formula C31H30F9N5O6 and a molecular weight of 739.59 g/mol. Its IUPAC name is 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155831070
Molecular FormulaC31H30F9N5O6
Molecular Weight739.59 g/mol
Exact Mass739.21
IUPAC Name2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCN(C)C(c3cn4c(-c5ccncc5)cccc4n3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N5.3C2HF3O2/c1-19-5-3-6-20(15-19)16-29-14-13-28(2)24(18-29)22-17-30-23(7-4-8-25(30)27-22)21-9-11-26-12-10-21;3*3-2(4,5)1(6)7/h3-12,15,17,24H,13-14,16,18H2,1-2H3;3*(H,6,7)
InChIKeyCJTYNADTCKJPLM-UHFFFAOYSA-N
XLogP6.09
TPSA148.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.59
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-[5-(4-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]-4-methylpiperazin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155852445
2-[[4-methyl-3-(5-pyrrolidin-1-ylimidazo[1,2-a]pyridin-2-yl)piperazin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155831221
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
furan-3-yl-[3-[5-(4-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]-4-methylpiperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155843677
3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155844682
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
8-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155848563
4-[2-[1-[(3-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]morpholine;2,2,2-trifluoroacetic acid
CID 171695279
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-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131646668
4-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 71926934
[(1R,5S,6S)-3-[(3-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826747

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 155831070) is 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCN(C)C(c3cn4c(-c5ccncc5)cccc4n3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is CJTYNADTCKJPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5.3C2HF3O2/c1-19-5-3-6-20(15-19)16-29-14-13-28(2)24(18-29)22-17-30-23(7-4-8-25(30)27-22)21-9-11-26-12-10-21;3*3-2(4,5)1(6)7/h3-12,15,17,24H,13-14,16,18H2,1-2H3;3*(H,6,7).
What are the key properties of 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid)?
2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 739.59 g/mol, XLogP of 6.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-[(3-methylphenyl)methyl]piperazin-2-yl]-5-pyridin-4-ylimidazo[1,2-a]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).