2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid

C26H27ClFN5O4 — CID 129094705

IUPAC2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid
SMILESCCNC(=O)Nc1cc(Nc2ccc(F)c(Cl)c2)c(C(=O)Nc2ccc(CC(CC)C(=O)O)cc2)cn1
InChIInChI=1S/C26H27ClFN5O4/c1-3-16(25(35)36)11-15-5-7-17(8-6-15)32-24(34)19-14-30-23(33-26(37)29-4-2)13-22(19)31-18-9-10-21(28)20(27)12-18/h5-10,12-14,16H,3-4,11H2,1-2H3,(H,32,34)(H,35,36)(H3,29,30,31,33,37)
InChIKeyHYKQBCPUJUSPML-UHFFFAOYSA-N
MW527.98 g/mol
LogP5.66
Rot. Bonds10

About 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid

2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid (PubChem CID 129094705) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid
PubChem CID129094705
Molecular FormulaC26H27ClFN5O4
Molecular Weight527.98 g/mol
Exact Mass527.17
IUPAC Name2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid
SMILESCCNC(=O)Nc1cc(Nc2ccc(F)c(Cl)c2)c(C(=O)Nc2ccc(CC(CC)C(=O)O)cc2)cn1
InChIInChI=1S/C26H27ClFN5O4/c1-3-16(25(35)36)11-15-5-7-17(8-6-15)32-24(34)19-14-30-23(33-26(37)29-4-2)13-22(19)31-18-9-10-21(28)20(27)12-18/h5-10,12-14,16H,3-4,11H2,1-2H3,(H,32,34)(H,35,36)(H3,29,30,31,33,37)
InChIKeyHYKQBCPUJUSPML-UHFFFAOYSA-N
XLogP5.66
TPSA132.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic 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

3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-methylpropanoic acid
CID 129094682
4-anilino-N-(3,5-difluorophenyl)-6-(ethylcarbamoylamino)pyridine-3-carboxamide
CID 71621638
4-(3-chloroanilino)-6-(ethylcarbamoylamino)-N-pyridin-3-ylpyridine-3-carboxamide
CID 71622215
4-anilino-6-(ethylcarbamoylamino)-N-(4-methylphenyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 158104035
3-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 129094660
4-anilino-6-(ethylcarbamoylamino)-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 71621935
6-(ethylcarbamoylamino)-4-(3,4,5-trifluoroanilino)pyridine-3-carboxamide
CID 141371382
(2R)-1-[4-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]-2-tert-butylpyrrolidine-2-carboxylic acid
CID 129094720
N-[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-2-methylbenzamide
CID 113033674
4-chloro-N-(3-chloro-4-fluorophenyl)-6-methylpyridine-3-carboxamide
CID 81225961
N-[4-(3-amino-3-oxopropyl)phenyl]-4-anilino-6-(ethylcarbamoylamino)pyridine-3-carboxamide;4-anilino-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-6-(ethylcarbamoylamino)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-methyl-N-phenylpyridine-3-carboxamide
CID 157332393
6-(3-chloro-4-fluoroanilino)-N-phenylpyridazine-3-carboxamide
CID 109126674

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid (CID 129094705) is 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid is CCNC(=O)Nc1cc(Nc2ccc(F)c(Cl)c2)c(C(=O)Nc2ccc(CC(CC)C(=O)O)cc2)cn1.
What is the InChIKey of 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid?
The InChIKey is HYKQBCPUJUSPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c1-3-16(25(35)36)11-15-5-7-17(8-6-15)32-24(34)19-14-30-23(33-26(37)29-4-2)13-22(19)31-18-9-10-21(28)20(27)12-18/h5-10,12-14,16H,3-4,11H2,1-2H3,(H,32,34)(H,35,36)(H3,29,30,31,33,37).
What are the key properties of 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid?
2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid has a molecular weight of 527.98 g/mol, XLogP of 5.66, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(3-chloro-4-fluoroanilino)-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]phenyl]methyl]butanoic acid is sourced from PubChem (CID 129094705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).