N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide

C25H24ClF2N7O3S — CID 24753247

IUPACN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESCN(C)C1CCN(C(=O)c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5ccc(F)cc5Cl)cc4F)cnc23)C1
InChIInChI=1S/C25H24ClF2N7O3S/c1-33(2)16-7-8-34(13-16)25(36)19-12-31-35-23(29)18(11-30-24(19)35)17-5-4-15(10-21(17)28)32-39(37,38)22-6-3-14(27)9-20(22)26/h3-6,9-12,16,32H,7-8,13,29H2,1-2H3
InChIKeyPHJJPOBTVGRDTN-UHFFFAOYSA-N
MW576.03 g/mol
LogP3.49
Rot. Bonds6

About N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide

N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide (PubChem CID 24753247) has the molecular formula C25H24ClF2N7O3S and a molecular weight of 576.03 g/mol. Its IUPAC name is N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide
PubChem CID24753247
Molecular FormulaC25H24ClF2N7O3S
Molecular Weight576.03 g/mol
Exact Mass575.13
IUPAC NameN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESCN(C)C1CCN(C(=O)c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5ccc(F)cc5Cl)cc4F)cnc23)C1
InChIInChI=1S/C25H24ClF2N7O3S/c1-33(2)16-7-8-34(13-16)25(36)19-12-31-35-23(29)18(11-30-24(19)35)17-5-4-15(10-21(17)28)32-39(37,38)22-6-3-14(27)9-20(22)26/h3-6,9-12,16,32H,7-8,13,29H2,1-2H3
InChIKeyPHJJPOBTVGRDTN-UHFFFAOYSA-N
XLogP3.49
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.03
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[1-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66557146
US9782415, Example 46
CID 67502511
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67502512
N-[3-[4-(diethylsulfamoyl)-2-methylphenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68327804
N-[3-[4-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357981
N-[3-[4-(dimethylsulfamoyl)-2-methylphenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357985
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CID 90272114
N-[1-(4-methylphenyl)-3-[4-(methylsulfamoyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272324
N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272348
N-[3-[1-(3,5-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275599
N-[3-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275603

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide (CID 24753247) is N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide is CN(C)C1CCN(C(=O)c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5ccc(F)cc5Cl)cc4F)cnc23)C1.
What is the InChIKey of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide?
The InChIKey is PHJJPOBTVGRDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N7O3S/c1-33(2)16-7-8-34(13-16)25(36)19-12-31-35-23(29)18(11-30-24(19)35)17-5-4-15(10-21(17)28)32-39(37,38)22-6-3-14(27)9-20(22)26/h3-6,9-12,16,32H,7-8,13,29H2,1-2H3.
What are the key properties of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide?
N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide has a molecular weight of 576.03 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 24753247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).