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

C25H21F2N5O5S2 — CID 53261971

IUPACN-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-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(-c4ccc5c(cnn5S(C)(=O)=O)c4)cc23)c1F
InChIInChI=1S/C25H21F2N5O5S2/c1-3-8-39(36,37)31-20-6-5-19(26)22(23(20)27)24(33)18-13-29-25-17(18)10-15(11-28-25)14-4-7-21-16(9-14)12-30-32(21)38(2,34)35/h4-7,9-13,31H,3,8H2,1-2H3,(H,28,29)
InChIKeyXYVQXWUKJGWPOL-UHFFFAOYSA-N
MW573.60 g/mol
LogP4.05
Rot. Bonds8

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

N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 53261971) has the molecular formula C25H21F2N5O5S2 and a molecular weight of 573.60 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID53261971
Molecular FormulaC25H21F2N5O5S2
Molecular Weight573.60 g/mol
Exact Mass573.10
IUPAC NameN-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-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(-c4ccc5c(cnn5S(C)(=O)=O)c4)cc23)c1F
InChIInChI=1S/C25H21F2N5O5S2/c1-3-8-39(36,37)31-20-6-5-19(26)22(23(20)27)24(33)18-13-29-25-17(18)10-15(11-28-25)14-4-7-21-16(9-14)12-30-32(21)38(2,34)35/h4-7,9-13,31H,3,8H2,1-2H3,(H,28,29)
InChIKeyXYVQXWUKJGWPOL-UHFFFAOYSA-N
XLogP4.05
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 53261971) is N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-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-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-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(-c4ccc5c(cnn5S(C)(=O)=O)c4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is XYVQXWUKJGWPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O5S2/c1-3-8-39(36,37)31-20-6-5-19(26)22(23(20)27)24(33)18-13-29-25-17(18)10-15(11-28-25)14-4-7-21-16(9-14)12-30-32(21)38(2,34)35/h4-7,9-13,31H,3,8H2,1-2H3,(H,28,29).
What are the key properties of N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 573.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(1-methylsulfonylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 53261971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).