6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

C47H43F4N7O4S2 — CID 160833260

IUPAC6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCCC(F)(F)c1ccc(-c2cnc3c(-c4cccc(S(C)(=O)=O)c4)cnn3c2)cc1.CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CN5CCCC5)cc4)cnc23)c1
InChIInChI=1S/C25H24F2N4O2S.C22H19F2N3O2S/c1-34(32,33)22-6-4-5-19(13-22)23-15-29-31-16-20(14-28-24(23)31)18-7-9-21(10-8-18)25(26,27)17-30-11-2-3-12-30;1-3-22(23,24)18-9-7-15(8-10-18)17-12-25-21-20(13-26-27(21)14-17)16-5-4-6-19(11-16)30(2,28)29/h4-10,13-16H,2-3,11-12,17H2,1H3;4-14H,3H2,1-2H3
InChIKeySHBTUABVVCXSST-UHFFFAOYSA-N
MW910.03 g/mol
LogP9.62
Rot. Bonds11

About 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 160833260) has the molecular formula C47H43F4N7O4S2 and a molecular weight of 910.03 g/mol. Its IUPAC name is 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID160833260
Molecular FormulaC47H43F4N7O4S2
Molecular Weight910.03 g/mol
Exact Mass909.28
IUPAC Name6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCCC(F)(F)c1ccc(-c2cnc3c(-c4cccc(S(C)(=O)=O)c4)cnn3c2)cc1.CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CN5CCCC5)cc4)cnc23)c1
InChIInChI=1S/C25H24F2N4O2S.C22H19F2N3O2S/c1-34(32,33)22-6-4-5-19(13-22)23-15-29-31-16-20(14-28-24(23)31)18-7-9-21(10-8-18)25(26,27)17-30-11-2-3-12-30;1-3-22(23,24)18-9-7-15(8-10-18)17-12-25-21-20(13-26-27(21)14-17)16-5-4-6-19(11-16)30(2,28)29/h4-10,13-16H,2-3,11-12,17H2,1H3;4-14H,3H2,1-2H3
InChIKeySHBTUABVVCXSST-UHFFFAOYSA-N
XLogP9.62
TPSA131.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.03
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

7-cyclohexyl-6-[4-(3-methylsulfonylphenyl)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958116
4,6-Bis(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]-5-pyridin-4-ylpyrazolo[3,4-b]pyridine
CID 10482737
1-(Benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238686
1,2-Bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
CID 87416639
1,2-Bis[4-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87577819
1-[3-[4-(3-Fluoropropyl)piperazin-1-yl]phenyl]-2-[3-(4-methylpiperazin-1-yl)phenyl]-1-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87579512
1,2-Bis[1-(1-benzylpiperidin-4-yl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,2-bis(2-fluoro-4-methylsulfonylphenyl)hydrazine
CID 87686969
1-[3-(4-Methylpiperazin-1-yl)phenyl]-2-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 91080897
5-(3-fluoro-4-(1-methylpiperidin-4-yl)phenyl)-3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 118523953
3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-5-(4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)phenyl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 118523987
4-[2,2-Difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine
CID 118664762
6-[4-(1,1-Difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 118664818

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 160833260) is 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is CCC(F)(F)c1ccc(-c2cnc3c(-c4cccc(S(C)(=O)=O)c4)cnn3c2)cc1.CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CN5CCCC5)cc4)cnc23)c1.
What is the InChIKey of 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is SHBTUABVVCXSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2S.C22H19F2N3O2S/c1-34(32,33)22-6-4-5-19(13-22)23-15-29-31-16-20(14-28-24(23)31)18-7-9-21(10-8-18)25(26,27)17-30-11-2-3-12-30;1-3-22(23,24)18-9-7-15(8-10-18)17-12-25-21-20(13-26-27(21)14-17)16-5-4-6-19(11-16)30(2,28)29/h4-10,13-16H,2-3,11-12,17H2,1H3;4-14H,3H2,1-2H3.
What are the key properties of 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 910.03 g/mol, XLogP of 9.62, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,1-difluoropropyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine;6-[4-(1,1-difluoro-2-pyrrolidin-1-ylethyl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 160833260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).