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

C48H57ClN8O6S — CID 171082586

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171082586) has the molecular formula C48H57ClN8O6S and a molecular weight of 909.55 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171082586
• Molecular Formula: C48H57ClN8O6S
• Molecular Weight: 909.55 g/mol
• Exact Mass: 908.38
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(OCC(CCCN2CCN(c3ncc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn3)CC2)C2CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C48H57ClN8O6S/c1-7-64(60,61)35-14-15-40(37(24-35)38-28-55(6)43(59)41-36(38)16-17-51-41)62-29-32(30-10-11-30)9-8-18-56-19-21-57(22-20-56)46-52-26-33(27-53-46)42(58)54-44-47(2,3)45(48(44,4)5)63-34-13-12-31(25-50)39(49)23-34/h12-17,23-24,26-28,30,32,44-45,51H,7-11,18-22,29H2,1-6H3,(H,54,58)
• InChIKey: VERGWQSXQTZVSC-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 175.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.55
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 171082586) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]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-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide is CCS(=O)(=O)c1ccc(OCC(CCCN2CCN(c3ncc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn3)CC2)C2CC2)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-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is VERGWQSXQTZVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN8O6S/c1-7-64(60,61)35-14-15-40(37(24-35)38-28-55(6)43(59)41-36(38)16-17-51-41)62-29-32(30-10-11-30)9-8-18-56-19-21-57(22-20-56)46-52-26-33(27-53-46)42(58)54-44-47(2,3)45(48(44,4)5)63-34-13-12-31(25-50)39(49)23-34/h12-17,23-24,26-28,30,32,44-45,51H,7-11,18-22,29H2,1-6H3,(H,54,58).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[4-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 909.55 g/mol, XLogP of 7.26, 16 rotatable bonds, 2 hydrogen bond donors, and 12 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-cyclopropyl-5-[4-ethylsulfonyl-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]pentyl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171082586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).