[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone

C21H24F2N6O — CID 46952817

IUPAC[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
SMILESCn1ccc(C2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)n1
InChIInChI=1S/C21H24F2N6O/c1-27-10-8-14(25-27)17-5-3-2-4-9-28(17)21(30)16-12-19-24-15(13-6-7-13)11-18(20(22)23)29(19)26-16/h8,10-13,17,20H,2-7,9H2,1H3
InChIKeyXJWHXRRUWDLUHY-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.04
Rot. Bonds4

About [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone

[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone (PubChem CID 46952817) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
PubChem CID46952817
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
SMILESCn1ccc(C2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)n1
InChIInChI=1S/C21H24F2N6O/c1-27-10-8-14(25-27)17-5-3-2-4-9-28(17)21(30)16-12-19-24-15(13-6-7-13)11-18(20(22)23)29(19)26-16/h8,10-13,17,20H,2-7,9H2,1H3
InChIKeyXJWHXRRUWDLUHY-UHFFFAOYSA-N
XLogP4.04
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 110223040
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 110223043
[(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 92566601
azepan-1-yl-(5-cyclohexyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167206284
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441537
N-butan-2-yl-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455534
[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 110225788
imidazo[2,1-b][1,3]thiazol-6-yl-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 70754166
5-cyclopropyl-7-(difluoromethyl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453911
[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 97123063
1-adamantyl-[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
CID 51588018
1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
CID 46960202

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone (CID 46952817) is [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone is Cn1ccc(C2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)n1.
What is the InChIKey of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone?
The InChIKey is XJWHXRRUWDLUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-27-10-8-14(25-27)17-5-3-2-4-9-28(17)21(30)16-12-19-24-15(13-6-7-13)11-18(20(22)23)29(19)26-16/h8,10-13,17,20H,2-7,9H2,1H3.
What are the key properties of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone?
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone has a molecular weight of 414.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 46952817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).