N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C27H26F2N4O4S — CID 58086249

IUPACN-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCOCC5)c4)cc23)c1F
InChIInChI=1S/C27H26F2N4O4S/c1-2-12-38(35,36)32-23-7-6-22(28)24(25(23)29)26(34)21-16-31-27-20(21)14-18(15-30-27)17-4-3-5-19(13-17)33-8-10-37-11-9-33/h3-7,13-16,32H,2,8-12H2,1H3,(H,30,31)
InChIKeyUZXNHHQCIBNFBG-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.73
Rot. Bonds8

About N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58086249) has the molecular formula C27H26F2N4O4S and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID58086249
Molecular FormulaC27H26F2N4O4S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC NameN-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCOCC5)c4)cc23)c1F
InChIInChI=1S/C27H26F2N4O4S/c1-2-12-38(35,36)32-23-7-6-22(28)24(25(23)29)26(34)21-16-31-27-20(21)14-18(15-30-27)17-4-3-5-19(13-17)33-8-10-37-11-9-33/h3-7,13-16,32H,2,8-12H2,1H3,(H,30,31)
InChIKeyUZXNHHQCIBNFBG-UHFFFAOYSA-N
XLogP4.73
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 58086249) is N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCOCC5)c4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is UZXNHHQCIBNFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4S/c1-2-12-38(35,36)32-23-7-6-22(28)24(25(23)29)26(34)21-16-31-27-20(21)14-18(15-30-27)17-4-3-5-19(13-17)33-8-10-37-11-9-33/h3-7,13-16,32H,2,8-12H2,1H3,(H,30,31).
What are the key properties of N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 540.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).