3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H26BrF3N6O2S — CID 162556379

IUPAC3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC1(S(=O)(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)C=CC=CC1C(F)(F)F
InChIInChI=1S/C25H26BrF3N6O2S/c1-24(9-3-2-8-21(24)25(27,28)29)38(36,37)34-11-5-7-18(16-34)20-12-22(31-14-17-6-4-10-30-13-17)35-23(33-20)19(26)15-32-35/h2-4,6,8-10,12-13,15,18,21,31H,5,7,11,14,16H2,1H3
InChIKeyBKFQSJURBWOFEI-UHFFFAOYSA-N
MW611.49 g/mol
LogP5.07
Rot. Bonds6

About 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162556379) has the molecular formula C25H26BrF3N6O2S and a molecular weight of 611.49 g/mol. Its IUPAC name is 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID162556379
Molecular FormulaC25H26BrF3N6O2S
Molecular Weight611.49 g/mol
Exact Mass610.10
IUPAC Name3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC1(S(=O)(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)C=CC=CC1C(F)(F)F
InChIInChI=1S/C25H26BrF3N6O2S/c1-24(9-3-2-8-21(24)25(27,28)29)38(36,37)34-11-5-7-18(16-34)20-12-22(31-14-17-6-4-10-30-13-17)35-23(33-20)19(26)15-32-35/h2-4,6,8-10,12-13,15,18,21,31H,5,7,11,14,16H2,1H3
InChIKeyBKFQSJURBWOFEI-UHFFFAOYSA-N
XLogP5.07
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600
3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066482
3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066468
methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate
CID 21067332
3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066584
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;ethane
CID 143090695
2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
CID 21065621
(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane
CID 143441684
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 21065902
3-bromo-5-[1-(oxan-4-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067161
3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066490
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 21065936

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 162556379) is 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC1(S(=O)(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)C=CC=CC1C(F)(F)F.
What is the InChIKey of 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BKFQSJURBWOFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF3N6O2S/c1-24(9-3-2-8-21(24)25(27,28)29)38(36,37)34-11-5-7-18(16-34)20-12-22(31-14-17-6-4-10-30-13-17)35-23(33-20)19(26)15-32-35/h2-4,6,8-10,12-13,15,18,21,31H,5,7,11,14,16H2,1H3.
What are the key properties of 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 611.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162556379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).