[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

C21H22F2N4O2 — CID 1094047

IUPAC[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC[C@H](C)C4)c3n2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-13-4-3-9-26(12-13)21(28)16-11-24-27-18(19(22)23)10-17(25-20(16)27)14-5-7-15(29-2)8-6-14/h5-8,10-11,13,19H,3-4,9,12H2,1-2H3/t13-/m0/s1
InChIKeyNZWVYSPKRYTJEQ-ZDUSSCGKSA-N
MW400.43 g/mol
LogP4.21
Rot. Bonds4

About [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 1094047) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID1094047
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC[C@H](C)C4)c3n2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-13-4-3-9-26(12-13)21(28)16-11-24-27-18(19(22)23)10-17(25-20(16)27)14-5-7-15(29-2)8-6-14/h5-8,10-11,13,19H,3-4,9,12H2,1-2H3/t13-/m0/s1
InChIKeyNZWVYSPKRYTJEQ-ZDUSSCGKSA-N
XLogP4.21
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 3158188
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 20980008
[4-(2-adamantyl)piperazin-4-ium-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4748035
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 51389973
azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4772783
[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2056463
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51390088
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 51610575
[6-(4-methoxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51854053
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1094056
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-naphthalen-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17382177

Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 1094047) is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC[C@H](C)C4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is NZWVYSPKRYTJEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-13-4-3-9-26(12-13)21(28)16-11-24-27-18(19(22)23)10-17(25-20(16)27)14-5-7-15(29-2)8-6-14/h5-8,10-11,13,19H,3-4,9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 400.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 1094047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).