3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid

C27H27FN4O2 — CID 90419661

IUPAC3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid
SMILESCN1CCC(c2cc3c(-c4cc(NCc5cccc(C(=O)O)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C27H27FN4O2/c1-32-11-8-18(9-12-32)25-15-23-21(7-10-29-26(23)31-25)22-14-20(5-6-24(22)28)30-16-17-3-2-4-19(13-17)27(33)34/h2-7,10,13-15,18,30H,8-9,11-12,16H2,1H3,(H,29,31)(H,33,34)
InChIKeyRQUXGRRMDHCICE-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.49
Rot. Bonds6

About 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid

3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid (PubChem CID 90419661) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid
PubChem CID90419661
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid
SMILESCN1CCC(c2cc3c(-c4cc(NCc5cccc(C(=O)O)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C27H27FN4O2/c1-32-11-8-18(9-12-32)25-15-23-21(7-10-29-26(23)31-25)22-14-20(5-6-24(22)28)30-16-17-3-2-4-19(13-17)27(33)34/h2-7,10,13-15,18,30H,8-9,11-12,16H2,1H3,(H,29,31)(H,33,34)
InChIKeyRQUXGRRMDHCICE-UHFFFAOYSA-N
XLogP5.49
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid 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

Gsk-650394
CID 25022668
3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45270042
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
US10793575, Example 19
CID 139529633
3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529748
4-[5-[4-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529844

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid (CID 90419661) is 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid is CN1CCC(c2cc3c(-c4cc(NCc5cccc(C(=O)O)c5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid?
The InChIKey is RQUXGRRMDHCICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-32-11-8-18(9-12-32)25-15-23-21(7-10-29-26(23)31-25)22-14-20(5-6-24(22)28)30-16-17-3-2-4-19(13-17)27(33)34/h2-7,10,13-15,18,30H,8-9,11-12,16H2,1H3,(H,29,31)(H,33,34).
What are the key properties of 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid?
3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid has a molecular weight of 458.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]anilino]methyl]benzoic acid is sourced from PubChem (CID 90419661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).