[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

C21H24F2N6O — CID 110223043

IUPAC[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc(C2CCCCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)cn1
InChIInChI=1S/C21H24F2N6O/c1-27-12-14(10-24-27)17-5-3-2-4-8-28(17)21(30)15-11-25-29-18(19(22)23)9-16(13-6-7-13)26-20(15)29/h9-13,17,19H,2-8H2,1H3
InChIKeyZLEAJDPLNVGFFK-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.04
Rot. Bonds4

About [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (PubChem CID 110223043) 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-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
PubChem CID110223043
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc(C2CCCCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)cn1
InChIInChI=1S/C21H24F2N6O/c1-27-12-14(10-24-27)17-5-3-2-4-8-28(17)21(30)15-11-25-29-18(19(22)23)9-16(13-6-7-13)26-20(15)29/h9-13,17,19H,2-8H2,1H3
InChIKeyZLEAJDPLNVGFFK-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

[(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
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 51694738
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 1256831
[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 110223040
N-cyclopentyl-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4768384
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 51610575
5-cyclopropyl-7-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1256693
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-1-ium-3-ylpiperidin-1-yl)methanone
CID 5045226
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
CID 46952817
cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 92566960
ethyl 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 843507
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 4767804

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (CID 110223043) is [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is Cn1cc(C2CCCCCN2C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)cn1.
What is the InChIKey of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The InChIKey is ZLEAJDPLNVGFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-27-12-14(10-24-27)17-5-3-2-4-8-28(17)21(30)15-11-25-29-18(19(22)23)9-16(13-6-7-13)26-20(15)29/h9-13,17,19H,2-8H2,1H3.
What are the key properties of [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[2-(1-methylpyrazol-4-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-3-yl]-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is sourced from PubChem (CID 110223043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).