(3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C17H19FN4O — CID 154883958

IUPAC(3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cnn(C2CC3CCC(C2)N3C(=O)c2ccncc2F)c1
InChIInChI=1S/C17H19FN4O/c1-11-8-20-21(10-11)14-6-12-2-3-13(7-14)22(12)17(23)15-4-5-19-9-16(15)18/h4-5,8-10,12-14H,2-3,6-7H2,1H3
InChIKeySSBDPXTWFXROSH-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.73
Rot. Bonds2

About (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 154883958) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID154883958
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name(3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cnn(C2CC3CCC(C2)N3C(=O)c2ccncc2F)c1
InChIInChI=1S/C17H19FN4O/c1-11-8-20-21(10-11)14-6-12-2-3-13(7-14)22(12)17(23)15-4-5-19-9-16(15)18/h4-5,8-10,12-14H,2-3,6-7H2,1H3
InChIKeySSBDPXTWFXROSH-UHFFFAOYSA-N
XLogP2.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 154883958) is (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1cnn(C2CC3CCC(C2)N3C(=O)c2ccncc2F)c1.
What is the InChIKey of (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is SSBDPXTWFXROSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-11-8-20-21(10-11)14-6-12-2-3-13(7-14)22(12)17(23)15-4-5-19-9-16(15)18/h4-5,8-10,12-14H,2-3,6-7H2,1H3.
What are the key properties of (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 314.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 154883958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).