1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine

C24H28FN5 — CID 44716344

IUPAC1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccn1
InChIInChI=1S/C24H28FN5/c1-29-24(13-23(28-29)17-5-7-19(25)8-6-17)22-16-30-11-9-18(22)12-21(30)15-26-14-20-4-2-3-10-27-20/h2-8,10,13,18,21-22,26H,9,11-12,14-16H2,1H3/t18-,21+,22-/m0/s1
InChIKeyAZWBXGPXYJMOJK-BWAGFHJFSA-N
MW405.52 g/mol
LogP3.59
Rot. Bonds6

About 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine

1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 44716344) has the molecular formula C24H28FN5 and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID44716344
Molecular FormulaC24H28FN5
Molecular Weight405.52 g/mol
Exact Mass405.23
IUPAC Name1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccn1
InChIInChI=1S/C24H28FN5/c1-29-24(13-23(28-29)17-5-7-19(25)8-6-17)22-16-30-11-9-18(22)12-21(30)15-26-14-20-4-2-3-10-27-20/h2-8,10,13,18,21-22,26H,9,11-12,14-16H2,1H3/t18-,21+,22-/m0/s1
InChIKeyAZWBXGPXYJMOJK-BWAGFHJFSA-N
XLogP3.59
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine (CID 44716344) is 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine is Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccn1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is AZWBXGPXYJMOJK-BWAGFHJFSA-N. The full InChI is InChI=1S/C24H28FN5/c1-29-24(13-23(28-29)17-5-7-19(25)8-6-17)22-16-30-11-9-18(22)12-21(30)15-26-14-20-4-2-3-10-27-20/h2-8,10,13,18,21-22,26H,9,11-12,14-16H2,1H3/t18-,21+,22-/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine?
1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 405.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 44716344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).