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

C25H21F2N5O3S — CID 53261904

IUPACN-[2,4-difluoro-3-[5-(2-methylindazol-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(-c4ccc5nn(C)cc5c4)cc23)c1F
InChIInChI=1S/C25H21F2N5O3S/c1-3-8-36(34,35)31-21-7-5-19(26)22(23(21)27)24(33)18-12-29-25-17(18)10-15(11-28-25)14-4-6-20-16(9-14)13-32(2)30-20/h4-7,9-13,31H,3,8H2,1-2H3,(H,28,29)
InChIKeySNMAYDXXNYTRHX-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.78
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 53261904) has the molecular formula C25H21F2N5O3S and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID53261904
Molecular FormulaC25H21F2N5O3S
Molecular Weight509.54 g/mol
Exact Mass509.13
IUPAC NameN-[2,4-difluoro-3-[5-(2-methylindazol-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(-c4ccc5nn(C)cc5c4)cc23)c1F
InChIInChI=1S/C25H21F2N5O3S/c1-3-8-36(34,35)31-21-7-5-19(26)22(23(21)27)24(33)18-12-29-25-17(18)10-15(11-28-25)14-4-6-20-16(9-14)13-32(2)30-20/h4-7,9-13,31H,3,8H2,1-2H3,(H,28,29)
InChIKeySNMAYDXXNYTRHX-UHFFFAOYSA-N
XLogP4.78
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.78
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-(2-methylindazol-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-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 53261904) is N-[2,4-difluoro-3-[5-(2-methylindazol-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-methylindazol-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-methylindazol-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(-c4ccc5nn(C)cc5c4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is SNMAYDXXNYTRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3S/c1-3-8-36(34,35)31-21-7-5-19(26)22(23(21)27)24(33)18-12-29-25-17(18)10-15(11-28-25)14-4-6-20-16(9-14)13-32(2)30-20/h4-7,9-13,31H,3,8H2,1-2H3,(H,28,29).
What are the key properties of N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[5-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 509.54 g/mol, XLogP of 4.78, 7 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-(2-methylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 53261904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).