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

C51H59ClN8O8S — CID 171083326

IUPACN-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC[C@@H](NC(=O)c1cnc(N2CCC(OCCOc3cccc(Oc4ccc(N(C)S(=O)(=O)CC)cc4-c4cn(C)c(=O)c5[nH]ccc45)c3)CC2)nc1)C(C)(C)[C@@H](CC)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C51H59ClN8O8S/c1-8-45(51(4,5)46(9-2)68-39-16-14-33(29-53)43(52)28-39)57-48(61)34-30-55-50(56-31-34)60-22-19-36(20-23-60)65-24-25-66-37-12-11-13-38(27-37)67-44-17-15-35(59(7)69(63,64)10-3)26-41(44)42-32-58(6)49(62)47-40(42)18-21-54-47/h11-18,21,26-28,30-32,36,45-46,54H,8-10,19-20,22-25H2,1-7H3,(H,57,61)/t45-,46-/m1/s1
InChIKeyAOHKGCSEOXULTC-AWSIMMLFSA-N
MW979.60 g/mol
LogP8.88
Rot. Bonds20

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

N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171083326) has the molecular formula C51H59ClN8O8S and a molecular weight of 979.60 g/mol. Its IUPAC name is N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID171083326
Molecular FormulaC51H59ClN8O8S
Molecular Weight979.60 g/mol
Exact Mass978.39
IUPAC NameN-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC[C@@H](NC(=O)c1cnc(N2CCC(OCCOc3cccc(Oc4ccc(N(C)S(=O)(=O)CC)cc4-c4cn(C)c(=O)c5[nH]ccc45)c3)CC2)nc1)C(C)(C)[C@@H](CC)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C51H59ClN8O8S/c1-8-45(51(4,5)46(9-2)68-39-16-14-33(29-53)43(52)28-39)57-48(61)34-30-55-50(56-31-34)60-22-19-36(20-23-60)65-24-25-66-37-12-11-13-38(27-37)67-44-17-15-35(59(7)69(63,64)10-3)26-41(44)42-32-58(6)49(62)47-40(42)18-21-54-47/h11-18,21,26-28,30-32,36,45-46,54H,8-10,19-20,22-25H2,1-7H3,(H,57,61)/t45-,46-/m1/s1
InChIKeyAOHKGCSEOXULTC-AWSIMMLFSA-N
XLogP8.88
TPSA194.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.60
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171083326) is N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is CC[C@@H](NC(=O)c1cnc(N2CCC(OCCOc3cccc(Oc4ccc(N(C)S(=O)(=O)CC)cc4-c4cn(C)c(=O)c5[nH]ccc45)c3)CC2)nc1)C(C)(C)[C@@H](CC)Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is AOHKGCSEOXULTC-AWSIMMLFSA-N. The full InChI is InChI=1S/C51H59ClN8O8S/c1-8-45(51(4,5)46(9-2)68-39-16-14-33(29-53)43(52)28-39)57-48(61)34-30-55-50(56-31-34)60-22-19-36(20-23-60)65-24-25-66-37-12-11-13-38(27-37)67-44-17-15-35(59(7)69(63,64)10-3)26-41(44)42-32-58(6)49(62)47-40(42)18-21-54-47/h11-18,21,26-28,30-32,36,45-46,54H,8-10,19-20,22-25H2,1-7H3,(H,57,61)/t45-,46-/m1/s1.
What are the key properties of N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 979.60 g/mol, XLogP of 8.88, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-5-(3-chloro-4-cyanophenoxy)-4,4-dimethylheptan-3-yl]-2-[4-[2-[3-[4-[ethylsulfonyl(methyl)amino]-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171083326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).