N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide

C22H27F2N5O3S — CID 58086688

IUPACN-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(N4CCN(C)CC4)cc23)c1F
InChIInChI=1S/C22H27F2N5O3S/c1-3-10-33(31,32)27-18-5-4-17(23)19(20(18)24)21(30)16-13-26-22-15(16)11-14(12-25-22)29-8-6-28(2)7-9-29/h4-5,11-13,21,27,30H,3,6-10H2,1-2H3,(H,25,26)
InChIKeySFDQQYVIFWMHFN-UHFFFAOYSA-N
MW479.55 g/mol
LogP2.83
Rot. Bonds7

About N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide (PubChem CID 58086688) has the molecular formula C22H27F2N5O3S and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide
PubChem CID58086688
Molecular FormulaC22H27F2N5O3S
Molecular Weight479.55 g/mol
Exact Mass479.18
IUPAC NameN-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(N4CCN(C)CC4)cc23)c1F
InChIInChI=1S/C22H27F2N5O3S/c1-3-10-33(31,32)27-18-5-4-17(23)19(20(18)24)21(30)16-13-26-22-15(16)11-14(12-25-22)29-8-6-28(2)7-9-29/h4-5,11-13,21,27,30H,3,6-10H2,1-2H3,(H,25,26)
InChIKeySFDQQYVIFWMHFN-UHFFFAOYSA-N
XLogP2.83
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 52.83
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-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide (CID 58086688) is N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(N4CCN(C)CC4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide?
The InChIKey is SFDQQYVIFWMHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3S/c1-3-10-33(31,32)27-18-5-4-17(23)19(20(18)24)21(30)16-13-26-22-15(16)11-14(12-25-22)29-8-6-28(2)7-9-29/h4-5,11-13,21,27,30H,3,6-10H2,1-2H3,(H,25,26).
What are the key properties of N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide has a molecular weight of 479.55 g/mol, XLogP of 2.83, 7 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-[hydroxy-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).