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

C25H24Cl2FN7O3S — CID 24753073

IUPACN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,5-dichlorobenzenesulfonamide
SMILESCN(C)C1CCN(C(=O)c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5cc(Cl)ccc5Cl)cc4F)cnc23)C1
InChIInChI=1S/C25H24Cl2FN7O3S/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)22-9-14(26)3-6-20(22)27/h3-6,9-12,16,32H,7-8,13,29H2,1-2H3
InChIKeyQXRRNUJRMIGTMQ-UHFFFAOYSA-N
MW592.48 g/mol
LogP4.00
Rot. Bonds6

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

N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 24753073) has the molecular formula C25H24Cl2FN7O3S and a molecular weight of 592.48 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]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,5-dichlorobenzenesulfonamide
PubChem CID24753073
Molecular FormulaC25H24Cl2FN7O3S
Molecular Weight592.48 g/mol
Exact Mass591.10
IUPAC NameN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,5-dichlorobenzenesulfonamide
SMILESCN(C)C1CCN(C(=O)c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5cc(Cl)ccc5Cl)cc4F)cnc23)C1
InChIInChI=1S/C25H24Cl2FN7O3S/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)22-9-14(26)3-6-20(22)27/h3-6,9-12,16,32H,7-8,13,29H2,1-2H3
InChIKeyQXRRNUJRMIGTMQ-UHFFFAOYSA-N
XLogP4.00
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[4-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357981
N-[3-[4-(dimethylsulfamoyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272114
N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275624
N-[3-[1-(2,4-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275625
US10065963, Example 135
CID 129097465
N-{7-(2-chloro-4-methylphenylamino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-ylsulfonyl}propionamide
CID 53377696
N-{7-(2,4-dichlorophenylamino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-ylsulfonyl}propionamide
CID 53377697
1-[7-(2,4-Dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
CID 53377811
7-(2-chloro-4-fluorophenylamino)-N-(cyclopropylcarbamoyl)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 53377812
1-[7-(2-Chloro-5-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
CID 53377813
N-{7-(2,5-difluorophenylamino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-ylsulfonyl}acetamide
CID 53377924
N-{7-(2,5-difluorophenylamino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-ylsulfonyl}propionamide
CID 53377925

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]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,5-dichlorobenzenesulfonamide (CID 24753073) is N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,5-dichlorobenzenesulfonamide.
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]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,5-dichlorobenzenesulfonamide is CN(C)C1CCN(C(=O)c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5cc(Cl)ccc5Cl)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]-2,5-dichlorobenzenesulfonamide?
The InChIKey is QXRRNUJRMIGTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN7O3S/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)22-9-14(26)3-6-20(22)27/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]-2,5-dichlorobenzenesulfonamide?
N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-fluorophenyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 592.48 g/mol, XLogP of 4.00, 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]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 24753073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).