azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C20H19F3N4O — CID 4772783

IUPACazepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCCCCC1
InChIInChI=1S/C20H19F3N4O/c21-14-7-5-13(6-8-14)16-11-17(18(22)23)27-19(25-16)15(12-24-27)20(28)26-9-3-1-2-4-10-26/h5-8,11-12,18H,1-4,9-10H2
InChIKeyNHIAOXHAEKYSAM-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.49
Rot. Bonds3

About azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 4772783) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID4772783
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Nameazepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCCCCC1
InChIInChI=1S/C20H19F3N4O/c21-14-7-5-13(6-8-14)16-11-17(18(22)23)27-19(25-16)15(12-24-27)20(28)26-9-3-1-2-4-10-26/h5-8,11-12,18H,1-4,9-10H2
InChIKeyNHIAOXHAEKYSAM-UHFFFAOYSA-N
XLogP4.49
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51390088
[(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
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19575669
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 3158188
[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19441631
N-cyclopentyl-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459835
7-(difluoromethyl)-5-(4-methylphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995554
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 1094047
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1094009
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 1256831
7-(difluoromethyl)-5-(4-fluorophenyl)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459915
7-(difluoromethyl)-N-ethyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460100

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 4772783) is azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is NHIAOXHAEKYSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c21-14-7-5-13(6-8-14)16-11-17(18(22)23)27-19(25-16)15(12-24-27)20(28)26-9-3-1-2-4-10-26/h5-8,11-12,18H,1-4,9-10H2.
What are the key properties of azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 388.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 4772783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).