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

C49H51ClF2N8O8S — CID 171083244

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)c(OCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C49H51ClF2N8O8S/c1-7-69(63,64)58-30-9-12-38(34(22-30)35-27-59(6)44(62)41-33(35)14-17-54-41)68-39-13-11-37(51)42(40(39)52)66-21-20-65-31-15-18-60(19-16-31)47-55-25-29(26-56-47)43(61)57-45-48(2,3)46(49(45,4)5)67-32-10-8-28(24-53)36(50)23-32/h8-14,17,22-23,25-27,31,45-46,54,58H,7,15-16,18-21H2,1-6H3,(H,57,61)
InChIKeyNKEKRYTVRCXJBL-UHFFFAOYSA-N
MW985.51 g/mol
LogP8.36
Rot. Bonds16

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171083244) has the molecular formula C49H51ClF2N8O8S and a molecular weight of 985.51 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID171083244
Molecular FormulaC49H51ClF2N8O8S
Molecular Weight985.51 g/mol
Exact Mass984.32
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)c(OCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C49H51ClF2N8O8S/c1-7-69(63,64)58-30-9-12-38(34(22-30)35-27-59(6)44(62)41-33(35)14-17-54-41)68-39-13-11-37(51)42(40(39)52)66-21-20-65-31-15-18-60(19-16-31)47-55-25-29(26-56-47)43(61)57-45-48(2,3)46(49(45,4)5)67-32-10-8-28(24-53)36(50)23-32/h8-14,17,22-23,25-27,31,45-46,54,58H,7,15-16,18-21H2,1-6H3,(H,57,61)
InChIKeyNKEKRYTVRCXJBL-UHFFFAOYSA-N
XLogP8.36
TPSA202.79 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.51
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171083244) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]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-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)c(OCCOC3CCN(c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)CC3)c2F)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-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is NKEKRYTVRCXJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51ClF2N8O8S/c1-7-69(63,64)58-30-9-12-38(34(22-30)35-27-59(6)44(62)41-33(35)14-17-54-41)68-39-13-11-37(51)42(40(39)52)66-21-20-65-31-15-18-60(19-16-31)47-55-25-29(26-56-47)43(61)57-45-48(2,3)46(49(45,4)5)67-32-10-8-28(24-53)36(50)23-32/h8-14,17,22-23,25-27,31,45-46,54,58H,7,15-16,18-21H2,1-6H3,(H,57,61).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 985.51 g/mol, XLogP of 8.36, 16 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-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]-2,6-difluorophenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171083244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).