N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H29F3N4O3 — CID 4241823

IUPACN-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1OC
InChIInChI=1S/C27H29F3N4O3/c1-36-21-4-3-18(8-22(21)37-2)19-9-23(27(28,29)30)34-24(32-19)10-20(33-34)25(35)31-14-26-11-15-5-16(12-26)7-17(6-15)13-26/h3-4,8-10,15-17H,5-7,11-14H2,1-2H3,(H,31,35)
InChIKeyJMXMXIGLTOUGIA-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.38
Rot. Bonds6

About N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4241823) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4241823
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC NameN-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1OC
InChIInChI=1S/C27H29F3N4O3/c1-36-21-4-3-18(8-22(21)37-2)19-9-23(27(28,29)30)34-24(32-19)10-20(33-34)25(35)31-14-26-11-15-5-16(12-26)7-17(6-15)13-26/h3-4,8-10,15-17H,5-7,11-14H2,1-2H3,(H,31,35)
InChIKeyJMXMXIGLTOUGIA-UHFFFAOYSA-N
XLogP5.38
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4241823) is N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1OC.
What is the InChIKey of N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JMXMXIGLTOUGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-36-21-4-3-18(8-22(21)37-2)19-9-23(27(28,29)30)34-24(32-19)10-20(33-34)25(35)31-14-26-11-15-5-16(12-26)7-17(6-15)13-26/h3-4,8-10,15-17H,5-7,11-14H2,1-2H3,(H,31,35).
What are the key properties of N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4241823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).