[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C22H21F3N4O — CID 16668552

IUPAC[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(C(F)F)n2ncc(C(=O)N3C4CCC3CC(c3ccc(F)cc3)C4)c2n1
InChIInChI=1S/C22H21F3N4O/c1-12-8-19(20(24)25)29-21(27-12)18(11-26-29)22(30)28-16-6-7-17(28)10-14(9-16)13-2-4-15(23)5-3-13/h2-5,8,11,14,16-17,20H,6-7,9-10H2,1H3
InChIKeyPADIMFSDVDRAMR-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.67
Rot. Bonds3

About [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 16668552) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID16668552
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(C(F)F)n2ncc(C(=O)N3C4CCC3CC(c3ccc(F)cc3)C4)c2n1
InChIInChI=1S/C22H21F3N4O/c1-12-8-19(20(24)25)29-21(27-12)18(11-26-29)22(30)28-16-6-7-17(28)10-14(9-16)13-2-4-15(23)5-3-13/h2-5,8,11,14,16-17,20H,6-7,9-10H2,1H3
InChIKeyPADIMFSDVDRAMR-UHFFFAOYSA-N
XLogP4.67
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 16668552) is [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(C(F)F)n2ncc(C(=O)N3C4CCC3CC(c3ccc(F)cc3)C4)c2n1.
What is the InChIKey of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is PADIMFSDVDRAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-12-8-19(20(24)25)29-21(27-12)18(11-26-29)22(30)28-16-6-7-17(28)10-14(9-16)13-2-4-15(23)5-3-13/h2-5,8,11,14,16-17,20H,6-7,9-10H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 414.43 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 16668552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).