2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate

C31H32F3N5O2 — CID 139962655

IUPAC2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate
SMILESCn1c(N2CCN(CCCCC3(C(=O)OCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)nc2cccnc21
InChIInChI=1S/C31H32F3N5O2/c1-37-27-26(13-8-15-35-27)36-29(37)39-19-17-38(18-20-39)16-7-6-14-30(28(40)41-21-31(32,33)34)24-11-4-2-9-22(24)23-10-3-5-12-25(23)30/h2-5,8-13,15H,6-7,14,16-21H2,1H3
InChIKeyUYNYEXJICXOMLD-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.33
Rot. Bonds8

About 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate

2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate (PubChem CID 139962655) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate
PubChem CID139962655
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate
SMILESCn1c(N2CCN(CCCCC3(C(=O)OCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)nc2cccnc21
InChIInChI=1S/C31H32F3N5O2/c1-37-27-26(13-8-15-35-27)36-29(37)39-19-17-38(18-20-39)16-7-6-14-30(28(40)41-21-31(32,33)34)24-11-4-2-9-22(24)23-10-3-5-12-25(23)30/h2-5,8-13,15H,6-7,14,16-21H2,1H3
InChIKeyUYNYEXJICXOMLD-UHFFFAOYSA-N
XLogP5.33
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-4-oxo-2-phenylbutanoate
CID 10836594
Methyl 1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutane-1-carboxylate
CID 58344970
5-[(5-Methylimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
CID 10477149
{4-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinolin-3-yl}-acetic acid
CID 11328411
methyl (2S)-4-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate
CID 76327885
(1R,3R)-1,2,2-trimethyl-3-[2-oxo-2-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]cyclopentane-1-carboxylic acid
CID 68357656
3-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 44310361
(4-fluorophenyl)methyl (2S)-4-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate
CID 76331533
1-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3,4-difluorocyclopentane-1-carboxylic acid
CID 44212074
Ethyl 2-[6-(2,4-difluorophenyl)-4-[7-(1,5-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]acetate
CID 167534929
Ethyl 2-[6-(4-fluoro-2-methylphenyl)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]acetate
CID 167584266
2-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1,3-dihydroindene-2-carboxylic acid
CID 44212076

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate (CID 139962655) is 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate is Cn1c(N2CCN(CCCCC3(C(=O)OCC(F)(F)F)c4ccccc4-c4ccccc43)CC2)nc2cccnc21.
What is the InChIKey of 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate?
The InChIKey is UYNYEXJICXOMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-37-27-26(13-8-15-35-27)36-29(37)39-19-17-38(18-20-39)16-7-6-14-30(28(40)41-21-31(32,33)34)24-11-4-2-9-22(24)23-10-3-5-12-25(23)30/h2-5,8-13,15H,6-7,14,16-21H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate?
2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate has a molecular weight of 563.62 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 9-[4-[4-(3-methylimidazo[4,5-b]pyridin-2-yl)piperazin-1-yl]butyl]fluorene-9-carboxylate is sourced from PubChem (CID 139962655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).