2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide

C38H44N6O6S — CID 155742938

About 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide

2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 155742938) has the molecular formula C38H44N6O6S and a molecular weight of 712.87 g/mol. Its IUPAC name is 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 155742938
• Molecular Formula: C38H44N6O6S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.30
• IUPAC Name: 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
• SMILES: CCC(C)(C)OCCC(C)(C)Oc1cnc(-c2nc(C(=O)NCCO)cs2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
• InChI: InChI=1S/C38H44N6O6S/c1-6-37(2,3)49-19-14-38(4,5)50-29-22-42-32(35-43-28(23-51-35)34(47)40-15-18-45)31-30(29)27(21-41-31)33(46)36(48)44-16-12-25(13-17-44)26(20-39)24-10-8-7-9-11-24/h7-11,21-23,41,45H,6,12-19H2,1-5H3,(H,40,47)
• InChIKey: MMTOGXRAKUCVGI-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 170.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide (CID 155742938) is 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide is CCC(C)(C)OCCC(C)(C)Oc1cnc(-c2nc(C(=O)NCCO)cs2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.

What is the InChIKey of 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is MMTOGXRAKUCVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O6S/c1-6-37(2,3)49-19-14-38(4,5)50-29-22-42-32(35-43-28(23-51-35)34(47)40-15-18-45)31-30(29)27(21-41-31)33(46)36(48)44-16-12-25(13-17-44)26(20-39)24-10-8-7-9-11-24/h7-11,21-23,41,45H,6,12-19H2,1-5H3,(H,40,47).

What are the key properties of 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide?

2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 712.87 g/mol, XLogP of 5.94, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155742938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).