4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid

C27H26FN5O3 — CID 59318044

IUPAC4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid
SMILESCCn1ccc2ccc(NC(=O)c3ccc(N4CCN(c5ccc(C(=O)O)c(F)c5)CC4)nc3)cc21
InChIInChI=1S/C27H26FN5O3/c1-2-31-10-9-18-3-5-20(15-24(18)31)30-26(34)19-4-8-25(29-17-19)33-13-11-32(12-14-33)21-6-7-22(27(35)36)23(28)16-21/h3-10,15-17H,2,11-14H2,1H3,(H,30,34)(H,35,36)
InChIKeyXDSYGMNIHCDXAQ-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.47
Rot. Bonds6

About 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid

4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 59318044) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid
PubChem CID59318044
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid
SMILESCCn1ccc2ccc(NC(=O)c3ccc(N4CCN(c5ccc(C(=O)O)c(F)c5)CC4)nc3)cc21
InChIInChI=1S/C27H26FN5O3/c1-2-31-10-9-18-3-5-20(15-24(18)31)30-26(34)19-4-8-25(29-17-19)33-13-11-32(12-14-33)21-6-7-22(27(35)36)23(28)16-21/h3-10,15-17H,2,11-14H2,1H3,(H,30,34)(H,35,36)
InChIKeyXDSYGMNIHCDXAQ-UHFFFAOYSA-N
XLogP4.47
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic 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

4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56661910
5-cyclopropyl-2-((1-phenyl-1H-indol-5-yl)amino)nicotinic acid
CID 90152575
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
4-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11167180
4-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11316515
4-[4-(5,7-Dimethyl-2-propyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11374350
3-[5-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]-1H-indol-3-yl]-4-fluorobenzoic acid
CID 145963307
3-Fluoro-4-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
CID 145968637
6-[6-[6-(Propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 145968656

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid (CID 59318044) is 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid is CCn1ccc2ccc(NC(=O)c3ccc(N4CCN(c5ccc(C(=O)O)c(F)c5)CC4)nc3)cc21.
What is the InChIKey of 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is XDSYGMNIHCDXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-2-31-10-9-18-3-5-20(15-24(18)31)30-26(34)19-4-8-25(29-17-19)33-13-11-32(12-14-33)21-6-7-22(27(35)36)23(28)16-21/h3-10,15-17H,2,11-14H2,1H3,(H,30,34)(H,35,36).
What are the key properties of 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid?
4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 487.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(1-ethylindol-6-yl)carbamoyl]-2-pyridinyl]piperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 59318044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).