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

C47H48ClN9O4 — CID 171082869

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171082869) has the molecular formula C47H48ClN9O4 and a molecular weight of 838.41 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171082869
• Molecular Formula: C47H48ClN9O4
• Molecular Weight: 838.41 g/mol
• Exact Mass: 837.35
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: Cn1cc(-c2ccccc2Oc2cccc(N3CC(N4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)c2)c2cc[nH]c2c1=O
• InChI: InChI=1S/C47H48ClN9O4/c1-46(2)43(47(3,4)44(46)61-34-14-13-29(23-49)38(48)22-34)53-41(58)30-24-51-45(52-25-30)56-19-17-55(18-20-56)32-26-57(27-32)31-9-8-10-33(21-31)60-39-12-7-6-11-35(39)37-28-54(5)42(59)40-36(37)15-16-50-40/h6-16,21-22,24-25,28,32,43-44,50H,17-20,26-27H2,1-5H3,(H,53,58)
• InChIKey: MHPFPPMOJPAFHV-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 144.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.41
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 171082869) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]pyrimidine-5-carboxamide is Cn1cc(-c2ccccc2Oc2cccc(N3CC(N4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)c2)c2cc[nH]c2c1=O.

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

The InChIKey is MHPFPPMOJPAFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48ClN9O4/c1-46(2)43(47(3,4)44(46)61-34-14-13-29(23-49)38(48)22-34)53-41(58)30-24-51-45(52-25-30)56-19-17-55(18-20-56)32-26-57(27-32)31-9-8-10-33(21-31)60-39-12-7-6-11-35(39)37-28-54(5)42(59)40-36(37)15-16-50-40/h6-16,21-22,24-25,28,32,43-44,50H,17-20,26-27H2,1-5H3,(H,53,58).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 838.41 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 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-[1-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171082869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).