N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C26H21F2N5O4S — CID 53261842

IUPACN-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(cnn5C(C)=O)c4)cc23)c1F
InChIInChI=1S/C26H21F2N5O4S/c1-3-8-38(36,37)32-21-6-5-20(27)23(24(21)28)25(35)19-13-30-26-18(19)10-16(11-29-26)15-4-7-22-17(9-15)12-31-33(22)14(2)34/h4-7,9-13,32H,3,8H2,1-2H3,(H,29,30)
InChIKeyOGXJMRZLALSYMN-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.90
Rot. Bonds7

About N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 53261842) has the molecular formula C26H21F2N5O4S and a molecular weight of 537.55 g/mol. Its IUPAC name is N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID53261842
Molecular FormulaC26H21F2N5O4S
Molecular Weight537.55 g/mol
Exact Mass537.13
IUPAC NameN-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(cnn5C(C)=O)c4)cc23)c1F
InChIInChI=1S/C26H21F2N5O4S/c1-3-8-38(36,37)32-21-6-5-20(27)23(24(21)28)25(35)19-13-30-26-18(19)10-16(11-29-26)15-4-7-22-17(9-15)12-31-33(22)14(2)34/h4-7,9-13,32H,3,8H2,1-2H3,(H,29,30)
InChIKeyOGXJMRZLALSYMN-UHFFFAOYSA-N
XLogP4.90
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 53261842) is N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc5c(cnn5C(C)=O)c4)cc23)c1F.
What is the InChIKey of N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is OGXJMRZLALSYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O4S/c1-3-8-38(36,37)32-21-6-5-20(27)23(24(21)28)25(35)19-13-30-26-18(19)10-16(11-29-26)15-4-7-22-17(9-15)12-31-33(22)14(2)34/h4-7,9-13,32H,3,8H2,1-2H3,(H,29,30).
What are the key properties of N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 537.55 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 53261842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).