N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C26H26BrF3N4O — CID 98117262

IUPACN-[(1S)-1-(1-adamantyl)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)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26BrF3N4O/c1-14(25-11-15-7-16(12-25)9-17(8-15)13-25)31-24(35)22-21(27)23-32-19(18-5-3-2-4-6-18)10-20(26(28,29)30)34(23)33-22/h2-6,10,14-17H,7-9,11-13H2,1H3,(H,31,35)/t14-,15?,16?,17?,25?/m0/s1
InChIKeyJCOJGIOEGIBJQK-NGVVTVSOSA-N
MW547.42 g/mol
LogP6.51
Rot. Bonds4

About N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 98117262) has the molecular formula C26H26BrF3N4O and a molecular weight of 547.42 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID98117262
Molecular FormulaC26H26BrF3N4O
Molecular Weight547.42 g/mol
Exact Mass546.12
IUPAC NameN-[(1S)-1-(1-adamantyl)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)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26BrF3N4O/c1-14(25-11-15-7-16(12-25)9-17(8-15)13-25)31-24(35)22-21(27)23-32-19(18-5-3-2-4-6-18)10-20(26(28,29)30)34(23)33-22/h2-6,10,14-17H,7-9,11-13H2,1H3,(H,31,35)/t14-,15?,16?,17?,25?/m0/s1
InChIKeyJCOJGIOEGIBJQK-NGVVTVSOSA-N
XLogP6.51
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.42
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3122991
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
3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049296
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-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4520457
N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4040982
[3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1101598
3-bromo-N-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100815
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464037
[(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 87282324
3-bromo-5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4624342
3-bromo-N-(2-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462348

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 98117262) is N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)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)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JCOJGIOEGIBJQK-NGVVTVSOSA-N. The full InChI is InChI=1S/C26H26BrF3N4O/c1-14(25-11-15-7-16(12-25)9-17(8-15)13-25)31-24(35)22-21(27)23-32-19(18-5-3-2-4-6-18)10-20(26(28,29)30)34(23)33-22/h2-6,10,14-17H,7-9,11-13H2,1H3,(H,31,35)/t14-,15?,16?,17?,25?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 547.42 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 98117262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).