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

C22H25F2N5O3S — CID 146502483

IUPACN-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCNCC4)cc23)c1F
InChIInChI=1S/C22H25F2N5O3S/c1-3-10-33(31,32)28(2)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/h4-5,11-13,25H,3,6-10H2,1-2H3,(H,26,27)
InChIKeyMHKLTORSHHKEIB-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.66
Rot. Bonds7

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

N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-N-methylpropane-1-sulfonamide (PubChem CID 146502483) 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]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-N-methylpropane-1-sulfonamide
PubChem CID146502483
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]-N-methylpropane-1-sulfonamide
SMILESCCCS(=O)(=O)N(C)c1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCNCC4)cc23)c1F
InChIInChI=1S/C22H25F2N5O3S/c1-3-10-33(31,32)28(2)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/h4-5,11-13,25H,3,6-10H2,1-2H3,(H,26,27)
InChIKeyMHKLTORSHHKEIB-UHFFFAOYSA-N
XLogP2.66
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.66
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-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-N-methylpropane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-N-methylpropane-1-sulfonamide (CID 146502483) is N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-N-methylpropane-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]-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-N-methylpropane-1-sulfonamide is CCCS(=O)(=O)N(C)c1ccc(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]-N-methylpropane-1-sulfonamide?
The InChIKey is MHKLTORSHHKEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3S/c1-3-10-33(31,32)28(2)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/h4-5,11-13,25H,3,6-10H2,1-2H3,(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]-N-methylpropane-1-sulfonamide?
N-[2,4-difluoro-3-(5-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-N-methylpropane-1-sulfonamide has a molecular weight of 477.54 g/mol, XLogP of 2.66, 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-piperazin-1-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 146502483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).