N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide

C27H26F4N6O2S — CID 44622284

IUPACN-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCN1CCN(CCn2cc(-c3ccncc3)c(-c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C27H26F4N6O2S/c1-35-10-12-36(13-11-35)14-15-37-17-20(18-6-8-32-9-7-18)27(33-37)25-22(30)4-5-23(26(25)31)34-40(38,39)24-16-19(28)2-3-21(24)29/h2-9,16-17,34H,10-15H2,1H3
InChIKeyBWBFTIVWOSMIQS-UHFFFAOYSA-N
MW574.60 g/mol
LogP4.22
Rot. Bonds8

About N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide

N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 44622284) has the molecular formula C27H26F4N6O2S and a molecular weight of 574.60 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID44622284
Molecular FormulaC27H26F4N6O2S
Molecular Weight574.60 g/mol
Exact Mass574.18
IUPAC NameN-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESCN1CCN(CCn2cc(-c3ccncc3)c(-c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C27H26F4N6O2S/c1-35-10-12-36(13-11-35)14-15-37-17-20(18-6-8-32-9-7-18)27(33-37)25-22(30)4-5-23(26(25)31)34-40(38,39)24-16-19(28)2-3-21(24)29/h2-9,16-17,34H,10-15H2,1H3
InChIKeyBWBFTIVWOSMIQS-UHFFFAOYSA-N
XLogP4.22
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide (CID 44622284) is N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide is CN1CCN(CCn2cc(-c3ccncc3)c(-c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1.
What is the InChIKey of N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is BWBFTIVWOSMIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O2S/c1-35-10-12-36(13-11-35)14-15-37-17-20(18-6-8-32-9-7-18)27(33-37)25-22(30)4-5-23(26(25)31)34-40(38,39)24-16-19(28)2-3-21(24)29/h2-9,16-17,34H,10-15H2,1H3.
What are the key properties of N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 574.60 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 44622284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).