2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

C26H25ClN8O4S — CID 59864594

IUPAC2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncnn4C)c(C(=O)O)s3)C[C@@H]2OCc2ccccc2)c(C#N)c1Cl
InChIInChI=1S/C26H25ClN8O4S/c1-14-19(27)16(10-28)20(31-14)24(36)32-17-8-9-35(11-18(17)39-12-15-6-4-3-5-7-15)26-33-21(22(40-26)25(37)38)23-29-13-30-34(23)2/h3-7,13,17-18,31H,8-9,11-12H2,1-2H3,(H,32,36)(H,37,38)/t17-,18+/m1/s1
InChIKeyHRTLZAWGIAILMZ-MSOLQXFVSA-N
MW581.06 g/mol
LogP3.39
Rot. Bonds8

About 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 59864594) has the molecular formula C26H25ClN8O4S and a molecular weight of 581.06 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID59864594
Molecular FormulaC26H25ClN8O4S
Molecular Weight581.06 g/mol
Exact Mass580.14
IUPAC Name2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncnn4C)c(C(=O)O)s3)C[C@@H]2OCc2ccccc2)c(C#N)c1Cl
InChIInChI=1S/C26H25ClN8O4S/c1-14-19(27)16(10-28)20(31-14)24(36)32-17-8-9-35(11-18(17)39-12-15-6-4-3-5-7-15)26-33-21(22(40-26)25(37)38)23-29-13-30-34(23)2/h3-7,13,17-18,31H,8-9,11-12H2,1-2H3,(H,32,36)(H,37,38)/t17-,18+/m1/s1
InChIKeyHRTLZAWGIAILMZ-MSOLQXFVSA-N
XLogP3.39
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.06
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-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-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (CID 59864594) is 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4ncnn4C)c(C(=O)O)s3)C[C@@H]2OCc2ccccc2)c(C#N)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HRTLZAWGIAILMZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H25ClN8O4S/c1-14-19(27)16(10-28)20(31-14)24(36)32-17-8-9-35(11-18(17)39-12-15-6-4-3-5-7-15)26-33-21(22(40-26)25(37)38)23-29-13-30-34(23)2/h3-7,13,17-18,31H,8-9,11-12H2,1-2H3,(H,32,36)(H,37,38)/t17-,18+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 581.06 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59864594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).