2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid

C27H26FN3O2 — CID 157278918

IUPAC2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid
SMILESCN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc(F)c(C(=O)O)c3)=CC4)cc2)CC1
InChIInChI=1S/C27H26FN3O2/c1-30-10-12-31(13-11-30)17-18-2-4-19(5-3-18)21-15-23-22(7-9-26(23)29-16-21)20-6-8-25(28)24(14-20)27(32)33/h2-8,14-16H,9-13,17H2,1H3,(H,32,33)
InChIKeyAZKWOTHPTBNZEQ-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.32
Rot. Bonds5

About 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid

2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid (PubChem CID 157278918) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid
PubChem CID157278918
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid
SMILESCN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc(F)c(C(=O)O)c3)=CC4)cc2)CC1
InChIInChI=1S/C27H26FN3O2/c1-30-10-12-31(13-11-30)17-18-2-4-19(5-3-18)21-15-23-22(7-9-26(23)29-16-21)20-6-8-25(28)24(14-20)27(32)33/h2-8,14-16H,9-13,17H2,1H3,(H,32,33)
InChIKeyAZKWOTHPTBNZEQ-UHFFFAOYSA-N
XLogP4.32
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid with MolForge

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Related Compounds

5-(3-fluorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine
CID 162176179
5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine
CID 159636059
2-methoxy-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol
CID 149471038
5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine
CID 164989840
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
N-cyclobutyl-6-methyl-4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 160817257
5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 165015582
5-(3-chlorophenyl)-3-[4-(piperazin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine
CID 165015583
ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate
CID 160645057
bis(5-(1H-indol-5-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine);5-(3-methylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6-methyl-3-pyridinyl)-7H-cyclopenta[b]pyridine
CID 159865284
1-[4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 158741761
4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol
CID 157118893

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid (CID 157278918) is 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid is CN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc(F)c(C(=O)O)c3)=CC4)cc2)CC1.
What is the InChIKey of 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid?
The InChIKey is AZKWOTHPTBNZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-30-10-12-31(13-11-30)17-18-2-4-19(5-3-18)21-15-23-22(7-9-26(23)29-16-21)20-6-8-25(28)24(14-20)27(32)33/h2-8,14-16H,9-13,17H2,1H3,(H,32,33).
What are the key properties of 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid?
2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid has a molecular weight of 443.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 157278918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).