4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide

C29H27F2N5O3S — CID 118665004

IUPAC4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OC(F)(F)CN5CCCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C29H27F2N5O3S/c30-29(31,19-35-14-4-1-5-15-35)39-22-10-8-20(9-11-22)21-16-33-28-26(17-34-36(28)18-21)24-12-13-27(40(32,37)38)25-7-3-2-6-23(24)25/h2-3,6-13,16-18H,1,4-5,14-15,19H2,(H2,32,37,38)
InChIKeyQREHUIQCIOMVDM-UHFFFAOYSA-N
MW563.63 g/mol
LogP5.32
Rot. Bonds7

About 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide

4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (PubChem CID 118665004) has the molecular formula C29H27F2N5O3S and a molecular weight of 563.63 g/mol. Its IUPAC name is 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
PubChem CID118665004
Molecular FormulaC29H27F2N5O3S
Molecular Weight563.63 g/mol
Exact Mass563.18
IUPAC Name4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OC(F)(F)CN5CCCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C29H27F2N5O3S/c30-29(31,19-35-14-4-1-5-15-35)39-22-10-8-20(9-11-22)21-16-33-28-26(17-34-36(28)18-21)24-12-13-27(40(32,37)38)25-7-3-2-6-23(24)25/h2-3,6-13,16-18H,1,4-5,14-15,19H2,(H2,32,37,38)
InChIKeyQREHUIQCIOMVDM-UHFFFAOYSA-N
XLogP5.32
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[4-[2-(1-Piperidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664628
4-[6-[4-[1,1-Dimethyl-2-(1-piperidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664795
4-[6-[6-[2-(1-Piperidinyl)ethoxy]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664876
4-[6-[4-[2-(1-Pyrrolidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664894
4-[6-[6-[2-(Dimethylamino)ethoxy]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664997
3-(2,3-Difluorophenyl)-6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidine
CID 156013477
6-[4-(2-Piperidin-1-ylethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 156018215
7-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098402
7-[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098426
1-[6-(4-Methoxyphenyl)-[1,2,4]triazolo[1,5-A]pyrimidin-7-YL]-4-[2-(trifluoromethyl)benzenesulfonyl]-1,4-diazepane
CID 46098639
4-[2-[4-[3-[3-Fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine
CID 90029024
6-[4-[1-[(3,3-Difluoroazetidin-1-yl)methyl]cyclopropyl]oxyphenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;hydrochloride
CID 118664735

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The IUPAC name of 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (CID 118665004) is 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The canonical SMILES for 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OC(F)(F)CN5CCCCC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The InChIKey is QREHUIQCIOMVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3S/c30-29(31,19-35-14-4-1-5-15-35)39-22-10-8-20(9-11-22)21-16-33-28-26(17-34-36(28)18-21)24-12-13-27(40(32,37)38)25-7-3-2-6-23(24)25/h2-3,6-13,16-18H,1,4-5,14-15,19H2,(H2,32,37,38).
What are the key properties of 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide has a molecular weight of 563.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(1,1-difluoro-2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 118665004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).