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

C52H59ClN10O6S — CID 171082500

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171082500) has the molecular formula C52H59ClN10O6S and a molecular weight of 987.63 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171082500
• Molecular Formula: C52H59ClN10O6S
• Molecular Weight: 987.63 g/mol
• Exact Mass: 986.40
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2cccc(N(C)C3CN(CC4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C52H59ClN10O6S/c1-8-70(66,67)59-35-13-15-44(41(22-35)42-31-60(6)47(65)45-40(42)16-19-55-45)68-38-11-9-10-36(23-38)61(7)37-29-62(30-37)28-32-17-20-63(21-18-32)50-56-26-34(27-57-50)46(64)58-48-51(2,3)49(52(48,4)5)69-39-14-12-33(25-54)43(53)24-39/h9-16,19,22-24,26-27,31-32,37,48-49,55,59H,8,17-18,20-21,28-30H2,1-7H3,(H,58,64)
• InChIKey: OUUOBEHQLLLPAZ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 190.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.63
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
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-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171082500) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]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-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is CCS(=O)(=O)Nc1ccc(Oc2cccc(N(C)C3CN(CC4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)C3)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-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is OUUOBEHQLLLPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59ClN10O6S/c1-8-70(66,67)59-35-13-15-44(41(22-35)42-31-60(6)47(65)45-40(42)16-19-55-45)68-38-11-9-10-36(23-38)61(7)37-29-62(30-37)28-32-17-20-63(21-18-32)50-56-26-34(27-57-50)46(64)58-48-51(2,3)49(52(48,4)5)69-39-14-12-33(25-54)43(53)24-39/h9-16,19,22-24,26-27,31-32,37,48-49,55,59H,8,17-18,20-21,28-30H2,1-7H3,(H,58,64).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 987.63 g/mol, XLogP of 8.05, 15 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-[[3-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-N-methylanilino]azetidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171082500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).