1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H54F2N6O10S2 — CID 123603471

IUPAC1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(OCCOCCOCCOCCOc4cccc(C(=O)N5CCCC5C(=O)NCc5ccc(-c6ncsc6C)cc5)c4C)cc23)c1F
InChIInChI=1S/C49H54F2N6O10S2/c1-4-25-69(61,62)56-40-15-14-39(50)43(44(40)51)46(58)38-29-53-47-37(38)26-35(28-52-47)66-23-21-64-19-17-63-18-20-65-22-24-67-42-9-5-7-36(31(42)2)49(60)57-16-6-8-41(57)48(59)54-27-33-10-12-34(13-11-33)45-32(3)68-30-55-45/h5,7,9-15,26,28-30,41,56H,4,6,8,16-25,27H2,1-3H3,(H,52,53)(H,54,59)
InChIKeyOPSJRLYOJHINFX-UHFFFAOYSA-N
MW989.13 g/mol
LogP7.39
Rot. Bonds25

About 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123603471) has the molecular formula C49H54F2N6O10S2 and a molecular weight of 989.13 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID123603471
Molecular FormulaC49H54F2N6O10S2
Molecular Weight989.13 g/mol
Exact Mass988.33
IUPAC Name1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(OCCOCCOCCOCCOc4cccc(C(=O)N5CCCC5C(=O)NCc5ccc(-c6ncsc6C)cc5)c4C)cc23)c1F
InChIInChI=1S/C49H54F2N6O10S2/c1-4-25-69(61,62)56-40-15-14-39(50)43(44(40)51)46(58)38-29-53-47-37(38)26-35(28-52-47)66-23-21-64-19-17-63-18-20-65-22-24-67-42-9-5-7-36(31(42)2)49(60)57-16-6-8-41(57)48(59)54-27-33-10-12-34(13-11-33)45-32(3)68-30-55-45/h5,7,9-15,26,28-30,41,56H,4,6,8,16-25,27H2,1-3H3,(H,52,53)(H,54,59)
InChIKeyOPSJRLYOJHINFX-UHFFFAOYSA-N
XLogP7.39
TPSA200.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.13
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 123603471) is 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(OCCOCCOCCOCCOc4cccc(C(=O)N5CCCC5C(=O)NCc5ccc(-c6ncsc6C)cc5)c4C)cc23)c1F.
What is the InChIKey of 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OPSJRLYOJHINFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F2N6O10S2/c1-4-25-69(61,62)56-40-15-14-39(50)43(44(40)51)46(58)38-29-53-47-37(38)26-35(28-52-47)66-23-21-64-19-17-63-18-20-65-22-24-67-42-9-5-7-36(31(42)2)49(60)57-16-6-8-41(57)48(59)54-27-33-10-12-34(13-11-33)45-32(3)68-30-55-45/h5,7,9-15,26,28-30,41,56H,4,6,8,16-25,27H2,1-3H3,(H,52,53)(H,54,59).
What are the key properties of 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 989.13 g/mol, XLogP of 7.39, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[2-[2-[[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylbenzoyl]-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123603471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).