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

C52H68ClN7O6S — CID 171082789

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171082789) has the molecular formula C52H68ClN7O6S and a molecular weight of 954.68 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]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-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• PubChem CID: 171082789
• Molecular Formula: C52H68ClN7O6S
• Molecular Weight: 954.68 g/mol
• Exact Mass: 953.46
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
• SMILES: CCS(=O)(=O)Cc1ccc(Oc2cccc(CCCCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)c2)c(C2=CN(C)C(=O)C3NCCC23)c1
• InChI: InChI=1S/C52H68ClN7O6S/c1-7-67(63,64)32-35-15-18-44(41(26-35)42-31-59(6)47(62)45-40(42)19-22-55-45)65-38-14-10-13-34(25-38)12-9-8-11-33-20-23-60(24-21-33)50-56-29-37(30-57-50)46(61)58-48-51(2,3)49(52(48,4)5)66-39-17-16-36(28-54)43(53)27-39/h10,13-18,25-27,31,33,37,40,45,48-50,55-57H,7-9,11-12,19-24,29-30,32H2,1-6H3,(H,58,61)
• InChIKey: ROBNUDUPYTUBEG-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 165.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.68
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]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-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171082789) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]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-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]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-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is CCS(=O)(=O)Cc1ccc(Oc2cccc(CCCCC3CCN(C4NCC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)CN4)CC3)c2)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-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?

The InChIKey is ROBNUDUPYTUBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68ClN7O6S/c1-7-67(63,64)32-35-15-18-44(41(26-35)42-31-59(6)47(62)45-40(42)19-22-55-45)65-38-14-10-13-34(25-38)12-9-8-11-33-20-23-60(24-21-33)50-56-29-37(30-57-50)46(61)58-48-51(2,3)49(52(48,4)5)66-39-17-16-36(28-54)43(53)27-39/h10,13-18,25-27,31,33,37,40,45,48-50,55-57H,7-9,11-12,19-24,29-30,32H2,1-6H3,(H,58,61).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-[3-[4-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 954.68 g/mol, XLogP of 7.25, 16 rotatable bonds, 4 hydrogen bond donors, and 11 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-(ethylsulfonylmethyl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butyl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171082789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).