2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide

C22H18F3N5O3S — CID 67971197

IUPAC2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccc(F)c4)nn3c2)c1F
InChIInChI=1S/C22H18F3N5O3S/c1-2-8-34(32,33)29-17-7-6-16(24)20(21(17)25)22(31)27-15-11-26-19-10-18(28-30(19)12-15)13-4-3-5-14(23)9-13/h3-7,9-12,29H,2,8H2,1H3,(H,27,31)
InChIKeyUIJOJTVKVUWCIV-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.22
Rot. Bonds7

About 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide

2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide (PubChem CID 67971197) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
PubChem CID67971197
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC Name2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccc(F)c4)nn3c2)c1F
InChIInChI=1S/C22H18F3N5O3S/c1-2-8-34(32,33)29-17-7-6-16(24)20(21(17)25)22(31)27-15-11-26-19-10-18(28-30(19)12-15)13-4-3-5-14(23)9-13/h3-7,9-12,29H,2,8H2,1H3,(H,27,31)
InChIKeyUIJOJTVKVUWCIV-UHFFFAOYSA-N
XLogP4.22
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
Darizmetinib
CID 139369660
Takeda103A
CID 11155477
B-Raf IN 1
CID 24884503
2,6-Difluoro-N-(1h-Imidazo[4,5-B]pyridin-6-Yl)-3-[(Propylsulfonyl)amino]benzamide
CID 44199417
[4-(2,4-Difluoro-5-methoxycarbamoyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-carbamic acid 3-methanesulfonyl-propyl ester
CID 9893493
2,6-difluoro-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(propylsulfonamido)benzamide
CID 44223627
2,6-difluoro-3-(propylsulfonylamino)-N-[2-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]benzamide
CID 44231244
N-[2-(3-bromophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44231247
N-[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-fluorophenyl]-7-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71291191
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
N-[3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 90103194

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide (CID 67971197) is 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccc(F)c4)nn3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
The InChIKey is UIJOJTVKVUWCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c1-2-8-34(32,33)29-17-7-6-16(24)20(21(17)25)22(31)27-15-11-26-19-10-18(28-30(19)12-15)13-4-3-5-14(23)9-13/h3-7,9-12,29H,2,8H2,1H3,(H,27,31).
What are the key properties of 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide has a molecular weight of 489.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 67971197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).