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

C24H24F2N6O4S — CID 53262544

IUPACN-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(NCCOC)nc4)cc23)c1F
InChIInChI=1S/C24H24F2N6O4S/c1-3-8-37(34,35)32-19-5-4-18(25)20(21(19)26)22(33)17-13-29-23-16(17)9-14(10-28-23)15-11-30-24(31-12-15)27-6-7-36-2/h4-5,9-13,32H,3,6-8H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyWGPSFSFNLVVWRM-UHFFFAOYSA-N
MW530.56 g/mol
LogP3.74
Rot. Bonds11

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

N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 53262544) has the molecular formula C24H24F2N6O4S and a molecular weight of 530.56 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID53262544
Molecular FormulaC24H24F2N6O4S
Molecular Weight530.56 g/mol
Exact Mass530.15
IUPAC NameN-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(NCCOC)nc4)cc23)c1F
InChIInChI=1S/C24H24F2N6O4S/c1-3-8-37(34,35)32-19-5-4-18(25)20(21(19)26)22(33)17-13-29-23-16(17)9-14(10-28-23)15-11-30-24(31-12-15)27-6-7-36-2/h4-5,9-13,32H,3,6-8H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyWGPSFSFNLVVWRM-UHFFFAOYSA-N
XLogP3.74
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 53262544) is N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(NCCOC)nc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is WGPSFSFNLVVWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O4S/c1-3-8-37(34,35)32-19-5-4-18(25)20(21(19)26)22(33)17-13-29-23-16(17)9-14(10-28-23)15-11-30-24(31-12-15)27-6-7-36-2/h4-5,9-13,32H,3,6-8H2,1-2H3,(H,28,29)(H,27,30,31).
What are the key properties of N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 530.56 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 53262544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).