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]-4-hydroxy-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H54F2N6O11S2 — CID 123446989

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]-4-hydroxy-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)N5CC(O)CC5C(=O)NCc5ccc(-c6ncsc6C)cc5)c4C)cc23)c1F
InChIInChI=1S/C49H54F2N6O11S2/c1-4-22-70(62,63)56-40-13-12-39(50)43(44(40)51)46(59)38-27-53-47-37(38)24-35(26-52-47)67-20-18-65-16-14-64-15-17-66-19-21-68-42-7-5-6-36(30(42)2)49(61)57-28-34(58)23-41(57)48(60)54-25-32-8-10-33(11-9-32)45-31(3)69-29-55-45/h5-13,24,26-27,29,34,41,56,58H,4,14-23,25,28H2,1-3H3,(H,52,53)(H,54,60)
InChIKeyRQQIHNVOZVMLRT-UHFFFAOYSA-N
MW1005.13 g/mol
LogP6.36
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]-4-hydroxy-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]-4-hydroxy-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123446989) has the molecular formula C49H54F2N6O11S2 and a molecular weight of 1005.13 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]-4-hydroxy-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]-4-hydroxy-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID123446989
Molecular FormulaC49H54F2N6O11S2
Molecular Weight1005.13 g/mol
Exact Mass1004.33
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]-4-hydroxy-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)N5CC(O)CC5C(=O)NCc5ccc(-c6ncsc6C)cc5)c4C)cc23)c1F
InChIInChI=1S/C49H54F2N6O11S2/c1-4-22-70(62,63)56-40-13-12-39(50)43(44(40)51)46(59)38-27-53-47-37(38)24-35(26-52-47)67-20-18-65-16-14-64-15-17-66-19-21-68-42-7-5-6-36(30(42)2)49(61)57-28-34(58)23-41(57)48(60)54-25-32-8-10-33(11-9-32)45-31(3)69-29-55-45/h5-13,24,26-27,29,34,41,56,58H,4,14-23,25,28H2,1-3H3,(H,52,53)(H,54,60)
InChIKeyRQQIHNVOZVMLRT-UHFFFAOYSA-N
XLogP6.36
TPSA220.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.13
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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]-4-hydroxy-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]-4-hydroxy-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]-4-hydroxy-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 123446989) 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]-4-hydroxy-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]-4-hydroxy-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]-4-hydroxy-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)N5CC(O)CC5C(=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]-4-hydroxy-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RQQIHNVOZVMLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F2N6O11S2/c1-4-22-70(62,63)56-40-13-12-39(50)43(44(40)51)46(59)38-27-53-47-37(38)24-35(26-52-47)67-20-18-65-16-14-64-15-17-66-19-21-68-42-7-5-6-36(30(42)2)49(61)57-28-34(58)23-41(57)48(60)54-25-32-8-10-33(11-9-32)45-31(3)69-29-55-45/h5-13,24,26-27,29,34,41,56,58H,4,14-23,25,28H2,1-3H3,(H,52,53)(H,54,60).
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]-4-hydroxy-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]-4-hydroxy-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1005.13 g/mol, XLogP of 6.36, 25 rotatable bonds, 4 hydrogen bond donors, and 14 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]-4-hydroxy-N-[[4-(5-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123446989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).