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

C21H20BrF3N4OS — CID 1221240

IUPACN-[(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
SMILESC[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H20BrF3N4OS/c1-10(13-8-11-4-5-12(13)7-11)26-20(30)18-17(22)19-27-14(15-3-2-6-31-15)9-16(21(23,24)25)29(19)28-18/h2-3,6,9-13H,4-5,7-8H2,1H3,(H,26,30)/t10-,11+,12-,13+/m0/s1
InChIKeySEWWUIOUHPJEFW-QNWHQSFQSA-N
MW513.38 g/mol
LogP5.79
Rot. Bonds4

About 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

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 (PubChem CID 1221240) has the molecular formula C21H20BrF3N4OS and a molecular weight of 513.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID1221240
Molecular FormulaC21H20BrF3N4OS
Molecular Weight513.38 g/mol
Exact Mass512.05
IUPAC NameN-[(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
SMILESC[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H20BrF3N4OS/c1-10(13-8-11-4-5-12(13)7-11)26-20(30)18-17(22)19-27-14(15-3-2-6-31-15)9-16(21(23,24)25)29(19)28-18/h2-3,6,9-13H,4-5,7-8H2,1H3,(H,26,30)/t10-,11+,12-,13+/m0/s1
InChIKeySEWWUIOUHPJEFW-QNWHQSFQSA-N
XLogP5.79
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464037
methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123121
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 5008831
methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 1101989
3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1102003
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
[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
CID 11190973
N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 98117262
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 129376502
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 19582703
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 98272059

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is SEWWUIOUHPJEFW-QNWHQSFQSA-N. The full InChI is InChI=1S/C21H20BrF3N4OS/c1-10(13-8-11-4-5-12(13)7-11)26-20(30)18-17(22)19-27-14(15-3-2-6-31-15)9-16(21(23,24)25)29(19)28-18/h2-3,6,9-13H,4-5,7-8H2,1H3,(H,26,30)/t10-,11+,12-,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 513.38 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1221240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).