5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C22H25FN6O2S — CID 74983248

IUPAC5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOC1CCC2(c3c(NC(=O)c4nc(-c5ccccc5F)sc4N)cnn3C)CCC1N2
InChIInChI=1S/C22H25FN6O2S/c1-29-18(22-9-7-14(28-22)16(31-2)8-10-22)15(11-25-29)26-20(30)17-19(24)32-21(27-17)12-5-3-4-6-13(12)23/h3-6,11,14,16,28H,7-10,24H2,1-2H3,(H,26,30)
InChIKeyJJMAOIUITOWJSJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.27
Rot. Bonds5

About 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 74983248) has the molecular formula C22H25FN6O2S and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID74983248
Molecular FormulaC22H25FN6O2S
Molecular Weight456.55 g/mol
Exact Mass456.17
IUPAC Name5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOC1CCC2(c3c(NC(=O)c4nc(-c5ccccc5F)sc4N)cnn3C)CCC1N2
InChIInChI=1S/C22H25FN6O2S/c1-29-18(22-9-7-14(28-22)16(31-2)8-10-22)15(11-25-29)26-20(30)17-19(24)32-21(27-17)12-5-3-4-6-13(12)23/h3-6,11,14,16,28H,7-10,24H2,1-2H3,(H,26,30)
InChIKeyJJMAOIUITOWJSJ-UHFFFAOYSA-N
XLogP3.27
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 74983248) is 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is COC1CCC2(c3c(NC(=O)c4nc(-c5ccccc5F)sc4N)cnn3C)CCC1N2.
What is the InChIKey of 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is JJMAOIUITOWJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2S/c1-29-18(22-9-7-14(28-22)16(31-2)8-10-22)15(11-25-29)26-20(30)17-19(24)32-21(27-17)12-5-3-4-6-13(12)23/h3-6,11,14,16,28H,7-10,24H2,1-2H3,(H,26,30).
What are the key properties of 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-fluorophenyl)-N-[5-(4-methoxy-8-azabicyclo[3.2.1]octan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).