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

C26H25BrF2N6O — CID 142870675

IUPAC3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
SMILESCc1ccccc1-c1cc(NCC2CCCN(C(=O)Nc3cc(F)cc(F)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C26H25BrF2N6O/c1-16-5-2-3-7-21(16)23-12-24(35-25(33-23)22(27)14-31-35)30-13-17-6-4-8-34(15-17)26(36)32-20-10-18(28)9-19(29)11-20/h2-3,5,7,9-12,14,17,30H,4,6,8,13,15H2,1H3,(H,32,36)
InChIKeyOVQWMRYJJGAKRW-UHFFFAOYSA-N
MW555.43 g/mol
LogP6.10
Rot. Bonds5

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

3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide (PubChem CID 142870675) has the molecular formula C26H25BrF2N6O and a molecular weight of 555.43 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
PubChem CID142870675
Molecular FormulaC26H25BrF2N6O
Molecular Weight555.43 g/mol
Exact Mass554.12
IUPAC Name3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
SMILESCc1ccccc1-c1cc(NCC2CCCN(C(=O)Nc3cc(F)cc(F)c3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C26H25BrF2N6O/c1-16-5-2-3-7-21(16)23-12-24(35-25(33-23)22(27)14-31-35)30-13-17-6-4-8-34(15-17)26(36)32-20-10-18(28)9-19(29)11-20/h2-3,5,7,9-12,14,17,30H,4,6,8,13,15H2,1H3,(H,32,36)
InChIKeyOVQWMRYJJGAKRW-UHFFFAOYSA-N
XLogP6.10
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 21065999
3-[[[3-bromo-5-(2-propylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 142870866
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
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
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
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-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090093
3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143440489
[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066869
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-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205377

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide (CID 142870675) is 3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide is Cc1ccccc1-c1cc(NCC2CCCN(C(=O)Nc3cc(F)cc(F)c3)C2)n2ncc(Br)c2n1.
What is the InChIKey of 3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is OVQWMRYJJGAKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrF2N6O/c1-16-5-2-3-7-21(16)23-12-24(35-25(33-23)22(27)14-31-35)30-13-17-6-4-8-34(15-17)26(36)32-20-10-18(28)9-19(29)11-20/h2-3,5,7,9-12,14,17,30H,4,6,8,13,15H2,1H3,(H,32,36).
What are the key properties of 3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide?
3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 555.43 g/mol, XLogP of 6.10, 5 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-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 142870675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).