2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid

C21H25BrClN7O5S — CID 76685269

IUPAC2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOCCn1ncnc1-c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Br)C(OC)C2)sc1C(=O)O
InChIInChI=1S/C21H25BrClN7O5S/c1-10-14(23)13(22)15(26-10)19(31)27-11-4-5-29(8-12(11)35-3)21-28-16(17(36-21)20(32)33)18-24-9-25-30(18)6-7-34-2/h9,11-12,26H,4-8H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyNJOBUSPMLMWFRV-UHFFFAOYSA-N
MW602.90 g/mol
LogP2.82
Rot. Bonds9

About 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid

2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 76685269) has the molecular formula C21H25BrClN7O5S and a molecular weight of 602.90 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID76685269
Molecular FormulaC21H25BrClN7O5S
Molecular Weight602.90 g/mol
Exact Mass601.05
IUPAC Name2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCOCCn1ncnc1-c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Br)C(OC)C2)sc1C(=O)O
InChIInChI=1S/C21H25BrClN7O5S/c1-10-14(23)13(22)15(26-10)19(31)27-11-4-5-29(8-12(11)35-3)21-28-16(17(36-21)20(32)33)18-24-9-25-30(18)6-7-34-2/h9,11-12,26H,4-8H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyNJOBUSPMLMWFRV-UHFFFAOYSA-N
XLogP2.82
TPSA147.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.90
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-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 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid (CID 76685269) is 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid is COCCn1ncnc1-c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Br)C(OC)C2)sc1C(=O)O.
What is the InChIKey of 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NJOBUSPMLMWFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN7O5S/c1-10-14(23)13(22)15(26-10)19(31)27-11-4-5-29(8-12(11)35-3)21-28-16(17(36-21)20(32)33)18-24-9-25-30(18)6-7-34-2/h9,11-12,26H,4-8H2,1-3H3,(H,27,31)(H,32,33).
What are the key properties of 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid?
2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 602.90 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 76685269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).