3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C29H30BrF3N6O — CID 142870866

IUPAC3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCCCc1ccccc1-c1cc(NCC2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C29H30BrF3N6O/c1-2-7-20-9-3-4-12-23(20)25-15-26(39-27(37-25)24(30)17-35-39)34-16-19-8-6-13-38(18-19)28(40)36-22-11-5-10-21(14-22)29(31,32)33/h3-5,9-12,14-15,17,19,34H,2,6-8,13,16,18H2,1H3,(H,36,40)
InChIKeyMTXBGOJIRONUEU-UHFFFAOYSA-N
MW615.50 g/mol
LogP7.49
Rot. Bonds7

About 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 142870866) has the molecular formula C29H30BrF3N6O and a molecular weight of 615.50 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID142870866
Molecular FormulaC29H30BrF3N6O
Molecular Weight615.50 g/mol
Exact Mass614.16
IUPAC Name3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCCCc1ccccc1-c1cc(NCC2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C29H30BrF3N6O/c1-2-7-20-9-3-4-12-23(20)25-15-26(39-27(37-25)24(30)17-35-39)34-16-19-8-6-13-38(18-19)28(40)36-22-11-5-10-21(14-22)29(31,32)33/h3-5,9-12,14-15,17,19,34H,2,6-8,13,16,18H2,1H3,(H,36,40)
InChIKeyMTXBGOJIRONUEU-UHFFFAOYSA-N
XLogP7.49
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.50
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
CID 142870675
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 59511659
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 21065999
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066799
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 143090578
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane
CID 142871505
[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143090388
2-[3-bromo-7-[[1-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441919
methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
CID 21067318

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 142870866) is 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CCCc1ccccc1-c1cc(NCC2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)n2ncc(Br)c2n1.
What is the InChIKey of 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is MTXBGOJIRONUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrF3N6O/c1-2-7-20-9-3-4-12-23(20)25-15-26(39-27(37-25)24(30)17-35-39)34-16-19-8-6-13-38(18-19)28(40)36-22-11-5-10-21(14-22)29(31,32)33/h3-5,9-12,14-15,17,19,34H,2,6-8,13,16,18H2,1H3,(H,36,40).
What are the key properties of 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 615.50 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 142870866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).