2-[(3S,4R)-4-[(3-chloro-4-cyano-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

C20H21ClN8O4S — CID 25223813

IUPAC2-[(3S,4R)-4-[(3-chloro-4-cyano-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(C#N)c1Cl
InChIInChI=1S/C20H21ClN8O4S/c1-9-10(6-22)13(21)14(25-9)18(30)26-11-4-5-29(7-12(11)33-3)20-27-15(16(34-20)19(31)32)17-23-8-24-28(17)2/h8,11-12,25H,4-5,7H2,1-3H3,(H,26,30)(H,31,32)/t11-,12+/m1/s1
InChIKeyJNJPFKHJULQJJN-NEPJUHHUSA-N
MW504.96 g/mol
LogP1.82
Rot. Bonds6

About 2-[(3S,4R)-4-[(3-chloro-4-cyano-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-chloro-4-cyano-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 25223813) has the molecular formula C20H21ClN8O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3-chloro-4-cyano-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-chloro-4-cyano-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 CID25223813
Molecular FormulaC20H21ClN8O4S
Molecular Weight504.96 g/mol
Exact Mass504.11
IUPAC Name2-[(3S,4R)-4-[(3-chloro-4-cyano-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(C#N)c1Cl
InChIInChI=1S/C20H21ClN8O4S/c1-9-10(6-22)13(21)14(25-9)18(30)26-11-4-5-29(7-12(11)33-3)20-27-15(16(34-20)19(31)32)17-23-8-24-28(17)2/h8,11-12,25H,4-5,7H2,1-3H3,(H,26,30)(H,31,32)/t11-,12+/m1/s1
InChIKeyJNJPFKHJULQJJN-NEPJUHHUSA-N
XLogP1.82
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3-chloro-4-cyano-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-chloro-4-cyano-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 25223813) is 2-[(3S,4R)-4-[(3-chloro-4-cyano-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-chloro-4-cyano-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-chloro-4-cyano-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(C#N)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3-chloro-4-cyano-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 JNJPFKHJULQJJN-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H21ClN8O4S/c1-9-10(6-22)13(21)14(25-9)18(30)26-11-4-5-29(7-12(11)33-3)20-27-15(16(34-20)19(31)32)17-23-8-24-28(17)2/h8,11-12,25H,4-5,7H2,1-3H3,(H,26,30)(H,31,32)/t11-,12+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3-chloro-4-cyano-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-chloro-4-cyano-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 504.96 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3-chloro-4-cyano-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 25223813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).