ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate

C22H25BrN8O4S — CID 66677462

IUPACethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(C#N)c3Br)[C@@H](OC)C2)nc1-c1ncnn1C
InChIInChI=1S/C22H25BrN8O4S/c1-5-35-21(33)18-17(19-25-10-26-30(19)3)29-22(36-18)31-7-6-13(14(9-31)34-4)28-20(32)16-15(23)12(8-24)11(2)27-16/h10,13-14,27H,5-7,9H2,1-4H3,(H,28,32)/t13-,14+/m1/s1
InChIKeyQYKBROUYHKQWOH-KGLIPLIRSA-N
MW577.47 g/mol
LogP2.41
Rot. Bonds7

About ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate

ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate (PubChem CID 66677462) has the molecular formula C22H25BrN8O4S and a molecular weight of 577.47 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate
PubChem CID66677462
Molecular FormulaC22H25BrN8O4S
Molecular Weight577.47 g/mol
Exact Mass576.09
IUPAC Nameethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(C#N)c3Br)[C@@H](OC)C2)nc1-c1ncnn1C
InChIInChI=1S/C22H25BrN8O4S/c1-5-35-21(33)18-17(19-25-10-26-30(19)3)29-22(36-18)31-7-6-13(14(9-31)34-4)28-20(32)16-15(23)12(8-24)11(2)27-16/h10,13-14,27H,5-7,9H2,1-4H3,(H,28,32)/t13-,14+/m1/s1
InChIKeyQYKBROUYHKQWOH-KGLIPLIRSA-N
XLogP2.41
TPSA151.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate?
The IUPAC name of ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate (CID 66677462) is ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate.
What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate?
The canonical SMILES for ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(C#N)c3Br)[C@@H](OC)C2)nc1-c1ncnn1C.
What is the InChIKey of ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate?
The InChIKey is QYKBROUYHKQWOH-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H25BrN8O4S/c1-5-35-21(33)18-17(19-25-10-26-30(19)3)29-22(36-18)31-7-6-13(14(9-31)34-4)28-20(32)16-15(23)12(8-24)11(2)27-16/h10,13-14,27H,5-7,9H2,1-4H3,(H,28,32)/t13-,14+/m1/s1.
What are the key properties of ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate?
ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate has a molecular weight of 577.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-4-[(3-bromo-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-carboxylate is sourced from PubChem (CID 66677462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).