[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide

C25H32F4N6O2 — CID 163295536

IUPAC[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide
SMILESCN1CC(NC=O)CCC1C(F)(F)F.Cc1cc(-c2cc(C(=O)N3C4CCC[C@@H]3CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C17H19FN4O.C8H13F3N2O/c1-10-7-13(14(18)9-19-10)15-8-16(21-20-15)17(23)22-11-3-2-4-12(22)6-5-11;1-13-4-6(12-5-14)2-3-7(13)8(9,10)11/h7-9,11-12H,2-6H2,1H3,(H,20,21);5-7H,2-4H2,1H3,(H,12,14)/t11-,12?;/m1./s1
InChIKeyXCMGTDPPTQDDKB-BAVFUAOSSA-N
MW524.56 g/mol
LogP3.83
Rot. Bonds4

About [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide

[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide (PubChem CID 163295536) has the molecular formula C25H32F4N6O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide.

Molecular Properties

Compound Name[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide
PubChem CID163295536
Molecular FormulaC25H32F4N6O2
Molecular Weight524.56 g/mol
Exact Mass524.25
IUPAC Name[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide
SMILESCN1CC(NC=O)CCC1C(F)(F)F.Cc1cc(-c2cc(C(=O)N3C4CCC[C@@H]3CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C17H19FN4O.C8H13F3N2O/c1-10-7-13(14(18)9-19-10)15-8-16(21-20-15)17(23)22-11-3-2-4-12(22)6-5-11;1-13-4-6(12-5-14)2-3-7(13)8(9,10)11/h7-9,11-12H,2-6H2,1H3,(H,20,21);5-7H,2-4H2,1H3,(H,12,14)/t11-,12?;/m1./s1
InChIKeyXCMGTDPPTQDDKB-BAVFUAOSSA-N
XLogP3.83
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide?
The IUPAC name of [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide (CID 163295536) is [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide.
What is the SMILES notation for [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide?
The canonical SMILES for [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide is CN1CC(NC=O)CCC1C(F)(F)F.Cc1cc(-c2cc(C(=O)N3C4CCC[C@@H]3CC4)[nH]n2)c(F)cn1.
What is the InChIKey of [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide?
The InChIKey is XCMGTDPPTQDDKB-BAVFUAOSSA-N. The full InChI is InChI=1S/C17H19FN4O.C8H13F3N2O/c1-10-7-13(14(18)9-19-10)15-8-16(21-20-15)17(23)22-11-3-2-4-12(22)6-5-11;1-13-4-6(12-5-14)2-3-7(13)8(9,10)11/h7-9,11-12H,2-6H2,1H3,(H,20,21);5-7H,2-4H2,1H3,(H,12,14)/t11-,12?;/m1./s1.
What are the key properties of [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide?
[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide has a molecular weight of 524.56 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazol-5-yl]methanone;N-[1-methyl-6-(trifluoromethyl)piperidin-3-yl]formamide is sourced from PubChem (CID 163295536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).