N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide

C36H42N6O5S — CID 164540521

About N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide

N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide (PubChem CID 164540521) has the molecular formula C36H42N6O5S and a molecular weight of 670.84 g/mol. Its IUPAC name is N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 164540521
• Molecular Formula: C36H42N6O5S
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.29
• IUPAC Name: N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide
• SMILES: CCC(C)OCCC(C)(C)NC(=O)c1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCC(C(C#N)c5ccccc5)CC4)c[nH]c23)s1
• InChI: InChI=1S/C36H42N6O5S/c1-6-22(2)47-17-14-36(3,4)41-33(44)28-21-40-34(48-28)31-30-29(27(46-5)20-39-31)26(19-38-30)32(43)35(45)42-15-12-24(13-16-42)25(18-37)23-10-8-7-9-11-23/h7-11,19-22,24-25,38H,6,12-17H2,1-5H3,(H,41,44)
• InChIKey: YGWCAGZOIHDKIS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 150.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide (CID 164540521) is N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide is CCC(C)OCCC(C)(C)NC(=O)c1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCC(C(C#N)c5ccccc5)CC4)c[nH]c23)s1.

What is the InChIKey of N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is YGWCAGZOIHDKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O5S/c1-6-22(2)47-17-14-36(3,4)41-33(44)28-21-40-34(48-28)31-30-29(27(46-5)20-39-31)26(19-38-30)32(43)35(45)42-15-12-24(13-16-42)25(18-37)23-10-8-7-9-11-23/h7-11,19-22,24-25,38H,6,12-17H2,1-5H3,(H,41,44).

What are the key properties of N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide?

N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 670.84 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butan-2-yloxy-2-methylbutan-2-yl)-2-[3-[2-[4-[cyano(phenyl)methyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164540521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).