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

C19H21BrClN7O4S — CID 46240176

IUPAC2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Br
InChIInChI=1S/C19H21BrClN7O4S/c1-8-12(21)11(20)13(24-8)17(29)25-9-4-5-28(6-10(9)32-3)19-26-14(15(33-19)18(30)31)16-22-7-23-27(16)2/h7,9-10,24H,4-6H2,1-3H3,(H,25,29)(H,30,31)/t9-,10+/m1/s1
InChIKeyIXOKPDRRYHAGRW-ZJUUUORDSA-N
MW558.85 g/mol
LogP2.71
Rot. Bonds6

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

2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 46240176) has the molecular formula C19H21BrClN7O4S and a molecular weight of 558.85 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID46240176
Molecular FormulaC19H21BrClN7O4S
Molecular Weight558.85 g/mol
Exact Mass557.02
IUPAC Name2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Br
InChIInChI=1S/C19H21BrClN7O4S/c1-8-12(21)11(20)13(24-8)17(29)25-9-4-5-28(6-10(9)32-3)19-26-14(15(33-19)18(30)31)16-22-7-23-27(16)2/h7,9-10,24H,4-6H2,1-3H3,(H,25,29)(H,30,31)/t9-,10+/m1/s1
InChIKeyIXOKPDRRYHAGRW-ZJUUUORDSA-N
XLogP2.71
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.85
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-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-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (CID 46240176) is 2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-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-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-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-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Br.
What is the InChIKey of 2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IXOKPDRRYHAGRW-ZJUUUORDSA-N. The full InChI is InChI=1S/C19H21BrClN7O4S/c1-8-12(21)11(20)13(24-8)17(29)25-9-4-5-28(6-10(9)32-3)19-26-14(15(33-19)18(30)31)16-22-7-23-27(16)2/h7,9-10,24H,4-6H2,1-3H3,(H,25,29)(H,30,31)/t9-,10+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 558.85 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46240176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).