1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide

C45H42F2N8O10S — CID 175873931

IUPAC1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2cccc(OCCOCCOCC(=O)N3CC(=O)N(c4cc(C#N)ccn4)C(C(=O)Nc4cc(F)cc(F)c4)C3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C45H42F2N8O10S/c1-3-66(60,61)52-31-7-8-39(36(21-31)37-24-53(2)45(59)43-35(37)10-12-50-43)65-34-6-4-5-33(22-34)64-16-15-62-13-14-63-27-42(57)54-25-38(44(58)51-32-19-29(46)18-30(47)20-32)55(41(56)26-54)40-17-28(23-48)9-11-49-40/h4-12,17-22,24,38,50,52H,3,13-16,25-27H2,1-2H3,(H,51,58)
InChIKeyQYVBBPZCWYNTMV-UHFFFAOYSA-N
MW924.94 g/mol
LogP4.93
Rot. Bonds18

About 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide

1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide (PubChem CID 175873931) has the molecular formula C45H42F2N8O10S and a molecular weight of 924.94 g/mol. Its IUPAC name is 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide
PubChem CID175873931
Molecular FormulaC45H42F2N8O10S
Molecular Weight924.94 g/mol
Exact Mass924.27
IUPAC Name1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2cccc(OCCOCCOCC(=O)N3CC(=O)N(c4cc(C#N)ccn4)C(C(=O)Nc4cc(F)cc(F)c4)C3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C45H42F2N8O10S/c1-3-66(60,61)52-31-7-8-39(36(21-31)37-24-53(2)45(59)43-35(37)10-12-50-43)65-34-6-4-5-33(22-34)64-16-15-62-13-14-63-27-42(57)54-25-38(44(58)51-32-19-29(46)18-30(47)20-32)55(41(56)26-54)40-17-28(23-48)9-11-49-40/h4-12,17-22,24,38,50,52H,3,13-16,25-27H2,1-2H3,(H,51,58)
InChIKeyQYVBBPZCWYNTMV-UHFFFAOYSA-N
XLogP4.93
TPSA227.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.94
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide (CID 175873931) is 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide is CCS(=O)(=O)Nc1ccc(Oc2cccc(OCCOCCOCC(=O)N3CC(=O)N(c4cc(C#N)ccn4)C(C(=O)Nc4cc(F)cc(F)c4)C3)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is QYVBBPZCWYNTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42F2N8O10S/c1-3-66(60,61)52-31-7-8-39(36(21-31)37-24-53(2)45(59)43-35(37)10-12-50-43)65-34-6-4-5-33(22-34)64-16-15-62-13-14-63-27-42(57)54-25-38(44(58)51-32-19-29(46)18-30(47)20-32)55(41(56)26-54)40-17-28(23-48)9-11-49-40/h4-12,17-22,24,38,50,52H,3,13-16,25-27H2,1-2H3,(H,51,58).
What are the key properties of 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide?
1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 924.94 g/mol, XLogP of 4.93, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-4-[2-[2-[2-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]ethoxy]acetyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 175873931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).