N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H22BrF3N4O — CID 98121042

IUPACN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C23H22BrF3N4O/c1-12(16-10-13-7-8-15(16)9-13)28-22(32)20-19(24)21-29-17(14-5-3-2-4-6-14)11-18(23(25,26)27)31(21)30-20/h2-6,11-13,15-16H,7-10H2,1H3,(H,28,32)/t12-,13-,15-,16-/m1/s1
InChIKeyQBPYGYQMAALKQO-RRCSTGOVSA-N
MW507.35 g/mol
LogP5.73
Rot. Bonds4

About N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 98121042) has the molecular formula C23H22BrF3N4O and a molecular weight of 507.35 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID98121042
Molecular FormulaC23H22BrF3N4O
Molecular Weight507.35 g/mol
Exact Mass506.09
IUPAC NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C23H22BrF3N4O/c1-12(16-10-13-7-8-15(16)9-13)28-22(32)20-19(24)21-29-17(14-5-3-2-4-6-14)11-18(23(25,26)27)31(21)30-20/h2-6,11-13,15-16H,7-10H2,1H3,(H,28,32)/t12-,13-,15-,16-/m1/s1
InChIKeyQBPYGYQMAALKQO-RRCSTGOVSA-N
XLogP5.73
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1221240
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464037
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 98121053
N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 98117262
N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3122991
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98331341
3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049296
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 98297174
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 98297172
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 98174779
N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4520457
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1,5-dimethylpyrazole-3-carboxamide
CID 98219958

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 98121042) is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QBPYGYQMAALKQO-RRCSTGOVSA-N. The full InChI is InChI=1S/C23H22BrF3N4O/c1-12(16-10-13-7-8-15(16)9-13)28-22(32)20-19(24)21-29-17(14-5-3-2-4-6-14)11-18(23(25,26)27)31(21)30-20/h2-6,11-13,15-16H,7-10H2,1H3,(H,28,32)/t12-,13-,15-,16-/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 507.35 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 98121042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).