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

C27H25F4N5O2S — CID 44622364

IUPACN-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(-c2nn(CCN3CCCCC3)cc2-c2ccncc2)c1F)c1cc(F)ccc1F
InChIInChI=1S/C27H25F4N5O2S/c28-19-4-5-21(29)24(16-19)39(37,38)34-23-7-6-22(30)25(26(23)31)27-20(18-8-10-32-11-9-18)17-36(33-27)15-14-35-12-2-1-3-13-35/h4-11,16-17,34H,1-3,12-15H2
InChIKeyZRCMFTHNPAWNBV-UHFFFAOYSA-N
MW559.59 g/mol
LogP5.46
Rot. Bonds8

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

N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 44622364) has the molecular formula C27H25F4N5O2S and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID44622364
Molecular FormulaC27H25F4N5O2S
Molecular Weight559.59 g/mol
Exact Mass559.17
IUPAC NameN-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(-c2nn(CCN3CCCCC3)cc2-c2ccncc2)c1F)c1cc(F)ccc1F
InChIInChI=1S/C27H25F4N5O2S/c28-19-4-5-21(29)24(16-19)39(37,38)34-23-7-6-22(30)25(26(23)31)27-20(18-8-10-32-11-9-18)17-36(33-27)15-14-35-12-2-1-3-13-35/h4-11,16-17,34H,1-3,12-15H2
InChIKeyZRCMFTHNPAWNBV-UHFFFAOYSA-N
XLogP5.46
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide (CID 44622364) is N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide is O=S(=O)(Nc1ccc(F)c(-c2nn(CCN3CCCCC3)cc2-c2ccncc2)c1F)c1cc(F)ccc1F.
What is the InChIKey of N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is ZRCMFTHNPAWNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O2S/c28-19-4-5-21(29)24(16-19)39(37,38)34-23-7-6-22(30)25(26(23)31)27-20(18-8-10-32-11-9-18)17-36(33-27)15-14-35-12-2-1-3-13-35/h4-11,16-17,34H,1-3,12-15H2.
What are the key properties of N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 559.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[1-(2-piperidin-1-ylethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 44622364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).