5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid

C27H29F3N8O6S — CID 67057254

IUPAC5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)O)c2)c(-c2nc(C(F)(F)F)c(C(=O)NCCN3CCN(C)CC3)s2)c1C(=O)O
InChIInChI=1S/C27H29F3N8O6S/c1-3-32-26(44)36-21-18(25(42)43)17(16(13-34-21)14-10-15(24(40)41)12-31-11-14)23-35-20(27(28,29)30)19(45-23)22(39)33-4-5-38-8-6-37(2)7-9-38/h10-13H,3-9H2,1-2H3,(H,33,39)(H,40,41)(H,42,43)(H2,32,34,36,44)
InChIKeyBVGLJCTXQCNOEW-UHFFFAOYSA-N
MW650.64 g/mol
LogP2.80
Rot. Bonds10

About 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid

5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid (PubChem CID 67057254) has the molecular formula C27H29F3N8O6S and a molecular weight of 650.64 g/mol. Its IUPAC name is 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
PubChem CID67057254
Molecular FormulaC27H29F3N8O6S
Molecular Weight650.64 g/mol
Exact Mass650.19
IUPAC Name5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
SMILESCCNC(=O)Nc1ncc(-c2cncc(C(=O)O)c2)c(-c2nc(C(F)(F)F)c(C(=O)NCCN3CCN(C)CC3)s2)c1C(=O)O
InChIInChI=1S/C27H29F3N8O6S/c1-3-32-26(44)36-21-18(25(42)43)17(16(13-34-21)14-10-15(24(40)41)12-31-11-14)23-35-20(27(28,29)30)19(45-23)22(39)33-4-5-38-8-6-37(2)7-9-38/h10-13H,3-9H2,1-2H3,(H,33,39)(H,40,41)(H,42,43)(H2,32,34,36,44)
InChIKeyBVGLJCTXQCNOEW-UHFFFAOYSA-N
XLogP2.80
TPSA189.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.64
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid (CID 67057254) is 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid is CCNC(=O)Nc1ncc(-c2cncc(C(=O)O)c2)c(-c2nc(C(F)(F)F)c(C(=O)NCCN3CCN(C)CC3)s2)c1C(=O)O.
What is the InChIKey of 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is BVGLJCTXQCNOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O6S/c1-3-32-26(44)36-21-18(25(42)43)17(16(13-34-21)14-10-15(24(40)41)12-31-11-14)23-35-20(27(28,29)30)19(45-23)22(39)33-4-5-38-8-6-37(2)7-9-38/h10-13H,3-9H2,1-2H3,(H,33,39)(H,40,41)(H,42,43)(H2,32,34,36,44).
What are the key properties of 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid?
5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 650.64 g/mol, XLogP of 2.80, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67057254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).