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

C22H25F2N5O3S — CID 135146988

IUPACN-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCNCC4)cc23)c1F
InChIInChI=1S/C22H25F2N5O3S/c1-2-3-10-33(31,32)28-18-5-4-17(23)19(20(18)24)21(30)16-13-27-22-15(16)11-14(12-26-22)29-8-6-25-7-9-29/h4-5,11-13,25,28H,2-3,6-10H2,1H3,(H,26,27)
InChIKeyZMLXURKVUGVNQM-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.02
Rot. Bonds8

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

N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide (PubChem CID 135146988) has the molecular formula C22H25F2N5O3S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide
PubChem CID135146988
Molecular FormulaC22H25F2N5O3S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC NameN-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCNCC4)cc23)c1F
InChIInChI=1S/C22H25F2N5O3S/c1-2-3-10-33(31,32)28-18-5-4-17(23)19(20(18)24)21(30)16-13-27-22-15(16)11-14(12-26-22)29-8-6-25-7-9-29/h4-5,11-13,25,28H,2-3,6-10H2,1H3,(H,26,27)
InChIKeyZMLXURKVUGVNQM-UHFFFAOYSA-N
XLogP3.02
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide (CID 135146988) is N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCNCC4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide?
The InChIKey is ZMLXURKVUGVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3S/c1-2-3-10-33(31,32)28-18-5-4-17(23)19(20(18)24)21(30)16-13-27-22-15(16)11-14(12-26-22)29-8-6-25-7-9-29/h4-5,11-13,25,28H,2-3,6-10H2,1H3,(H,26,27).
What are the key properties of N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide?
N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide has a molecular weight of 477.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 135146988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).