N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H28F2N4O2 — CID 4915731

IUPACN-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2n1
InChIInChI=1S/C26H28F2N4O2/c1-34-22-5-3-2-4-18(22)20-9-21(23(27)28)32-24(31-20)19(13-30-32)25(33)29-14-26-10-15-6-16(11-26)8-17(7-15)12-26/h2-5,9,13,15-17,23H,6-8,10-12,14H2,1H3,(H,29,33)
InChIKeyLWQOZOAOADDTTQ-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.29
Rot. Bonds6

About N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4915731) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4915731
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC NameN-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2n1
InChIInChI=1S/C26H28F2N4O2/c1-34-22-5-3-2-4-18(22)20-9-21(23(27)28)32-24(31-20)19(13-30-32)25(33)29-14-26-10-15-6-16(11-26)8-17(7-15)12-26/h2-5,9,13,15-17,23H,6-8,10-12,14H2,1H3,(H,29,33)
InChIKeyLWQOZOAOADDTTQ-UHFFFAOYSA-N
XLogP5.29
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459987
N-(1-adamantylmethyl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416339
7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020407
N-(1-adamantylmethyl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4769268
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19329991
methyl 2-[[4-[[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406883
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4868040
N-(1-adamantylmethyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4917372
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19336144
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19297007
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19284458
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19396146

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4915731) is N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2n1.
What is the InChIKey of N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LWQOZOAOADDTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-34-22-5-3-2-4-18(22)20-9-21(23(27)28)32-24(31-20)19(13-30-32)25(33)29-14-26-10-15-6-16(11-26)8-17(7-15)12-26/h2-5,9,13,15-17,23H,6-8,10-12,14H2,1H3,(H,29,33).
What are the key properties of N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 466.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4915731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).