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

C48H50ClN7O8S — CID 171082270

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

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171082270) has the molecular formula C48H50ClN7O8S and a molecular weight of 920.49 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171082270
• Molecular Formula: C48H50ClN7O8S
• Molecular Weight: 920.49 g/mol
• Exact Mass: 919.31
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCS(=O)(=O)Cc1ccc(Oc2cccc(OCCOC3CCN(c4ncc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)cn4)CC3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C48H50ClN7O8S/c1-3-65(59,60)30-31-7-14-44(41(23-31)42-29-55(2)47(58)45-40(42)15-18-51-45)64-38-6-4-5-37(24-38)62-22-21-61-35-16-19-56(20-17-35)48-52-27-33(28-53-48)46(57)54-34-9-12-36(13-10-34)63-39-11-8-32(26-50)43(49)25-39/h4-8,11,14-15,18,23-25,27-29,34-36,51H,3,9-10,12-13,16-17,19-22,30H2,1-2H3,(H,54,57)
• InChIKey: APWQUHALYDHVPM-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 190.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.49
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
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-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171082270) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is CCS(=O)(=O)Cc1ccc(Oc2cccc(OCCOC3CCN(c4ncc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)cn4)CC3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.

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

The InChIKey is APWQUHALYDHVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50ClN7O8S/c1-3-65(59,60)30-31-7-14-44(41(23-31)42-29-55(2)47(58)45-40(42)15-18-51-45)64-38-6-4-5-37(24-38)62-22-21-61-35-16-19-56(20-17-35)48-52-27-33(28-53-48)46(57)54-34-9-12-36(13-10-34)63-39-11-8-32(26-50)43(49)25-39/h4-8,11,14-15,18,23-25,27-29,34-36,51H,3,9-10,12-13,16-17,19-22,30H2,1-2H3,(H,54,57).

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

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 920.49 g/mol, XLogP of 7.76, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[2-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171082270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).