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

C51H57ClN8O8S — CID 171083177

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171083177) has the molecular formula C51H57ClN8O8S and a molecular weight of 977.58 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171083177
• Molecular Formula: C51H57ClN8O8S
• Molecular Weight: 977.58 g/mol
• Exact Mass: 976.37
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2cccc(OCCCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C51H57ClN8O8S/c1-7-69(63,64)58-34-14-16-43(40(25-34)41-31-59(6)46(62)44-39(41)17-20-54-44)67-37-12-10-11-36(26-37)66-24-9-8-23-65-35-18-21-60(22-19-35)49-55-29-33(30-56-49)45(61)57-47-50(2,3)48(51(47,4)5)68-38-15-13-32(28-53)42(52)27-38/h10-17,20,25-27,29-31,35,47-48,54,58H,7-9,18-19,21-24H2,1-6H3,(H,57,61)
• InChIKey: GYXXMPQPVXFOJF-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 202.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.58
LogP ≤ 5	8.86
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-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171083177) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]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-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide is CCS(=O)(=O)Nc1ccc(Oc2cccc(OCCCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2)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-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is GYXXMPQPVXFOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57ClN8O8S/c1-7-69(63,64)58-34-14-16-43(40(25-34)41-31-59(6)46(62)44-39(41)17-20-54-44)67-37-12-10-11-36(26-37)66-24-9-8-23-65-35-18-21-60(22-19-35)49-55-29-33(30-56-49)45(61)57-47-50(2,3)48(51(47,4)5)68-38-15-13-32(28-53)42(52)27-38/h10-17,20,25-27,29-31,35,47-48,54,58H,7-9,18-19,21-24H2,1-6H3,(H,57,61).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 977.58 g/mol, XLogP of 8.86, 18 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-[4-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]butoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171083177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).