N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

C49H52ClFN8O8S — CID 171082857

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171082857) has the molecular formula C49H52ClFN8O8S and a molecular weight of 967.52 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171082857
• Molecular Formula: C49H52ClFN8O8S
• Molecular Weight: 967.52 g/mol
• Exact Mass: 966.33
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2cccc(OCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C49H52ClFN8O8S/c1-7-68(62,63)57-31-12-14-38(35(23-31)36-28-58(6)44(61)42-34(36)15-18-53-42)67-40-10-8-9-39(41(40)51)65-22-21-64-32-16-19-59(20-17-32)47-54-26-30(27-55-47)43(60)56-45-48(2,3)46(49(45,4)5)66-33-13-11-29(25-52)37(50)24-33/h8-15,18,23-24,26-28,32,45-46,53,57H,7,16-17,19-22H2,1-6H3,(H,56,60)
• InChIKey: OTUHICGBWGSVQD-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 202.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.52
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171082857) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is CCS(=O)(=O)Nc1ccc(Oc2cccc(OCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is OTUHICGBWGSVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52ClFN8O8S/c1-7-68(62,63)57-31-12-14-38(35(23-31)36-28-58(6)44(61)42-34(36)15-18-53-42)67-40-10-8-9-39(41(40)51)65-22-21-64-32-16-19-59(20-17-32)47-54-26-30(27-55-47)43(60)56-45-48(2,3)46(49(45,4)5)66-33-13-11-29(25-52)37(50)24-33/h8-15,18,23-24,26-28,32,45-46,53,57H,7,16-17,19-22H2,1-6H3,(H,56,60).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 967.52 g/mol, XLogP of 8.22, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2-fluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171082857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).