N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide

C47H66ClN9O6S — CID 171082839

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171082839) has the molecular formula C47H66ClN9O6S and a molecular weight of 920.62 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• PubChem CID: 171082839
• Molecular Formula: C47H66ClN9O6S
• Molecular Weight: 920.62 g/mol
• Exact Mass: 919.45
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(OC2CNC(CCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)CN2)c(C2=CN(C)C(=O)C3NCCC23)c1
• InChI: InChI=1S/C47H66ClN9O6S/c1-7-64(60,61)33-12-13-38(35(21-33)36-27-56(6)42(59)40-34(36)14-17-50-40)63-39-26-51-31(25-52-39)10-8-28-15-18-57(19-16-28)45-53-23-30(24-54-45)41(58)55-43-46(2,3)44(47(43,4)5)62-32-11-9-29(22-49)37(48)20-32/h9,11-13,20-21,27-28,30-31,34,39-40,43-45,50-54H,7-8,10,14-19,23-26H2,1-6H3,(H,55,58)
• InChIKey: VDKTVASTWOGZFQ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 189.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171082839) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is CCS(=O)(=O)c1ccc(OC2CNC(CCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)CN2)c(C2=CN(C)C(=O)C3NCCC23)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The InChIKey is VDKTVASTWOGZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66ClN9O6S/c1-7-64(60,61)33-12-13-38(35(21-33)36-27-56(6)42(59)40-34(36)14-17-50-40)63-39-26-51-31(25-52-39)10-8-28-15-18-57(19-16-28)45-53-23-30(24-54-45)41(58)55-43-46(2,3)44(47(43,4)5)62-32-11-9-29(22-49)37(48)20-32/h9,11-13,20-21,27-28,30-31,34,39-40,43-45,50-54H,7-8,10,14-19,23-26H2,1-6H3,(H,55,58).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 920.62 g/mol, XLogP of 3.65, 13 rotatable bonds, 6 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-[5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]piperazin-2-yl]ethyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171082839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).