1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C27H22F7N7O4 — CID 157216879

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc(N3CC4CC4C3)nc2)nc1C(F)(F)F
InChIInChI=1S/C16H15F3N4O2.C11H7F4N3O2/c17-16(18,19)14-12(15(24)25)8-23(21-14)5-9-1-2-13(20-4-9)22-6-10-3-11(10)7-22;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h1-2,4,8,10-11H,3,5-7H2,(H,24,25);1-3,5H,4H2,(H,19,20)
InChIKeyASNHLILZZJXNGH-UHFFFAOYSA-N
MW641.50 g/mol
LogP4.68
Rot. Bonds7

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 157216879) has the molecular formula C27H22F7N7O4 and a molecular weight of 641.50 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID157216879
Molecular FormulaC27H22F7N7O4
Molecular Weight641.50 g/mol
Exact Mass641.16
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc(N3CC4CC4C3)nc2)nc1C(F)(F)F
InChIInChI=1S/C16H15F3N4O2.C11H7F4N3O2/c17-16(18,19)14-12(15(24)25)8-23(21-14)5-9-1-2-13(20-4-9)22-6-10-3-11(10)7-22;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h1-2,4,8,10-11H,3,5-7H2,(H,24,25);1-3,5H,4H2,(H,19,20)
InChIKeyASNHLILZZJXNGH-UHFFFAOYSA-N
XLogP4.68
TPSA139.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-(2-Pyridinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 16787723
5-(propan-2-yl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 25312759
5-methyl-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 16227845
5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 17485406
3-Methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylic acid
CID 43141318
1-[6-[5-Fluoro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 57331403
1-[6-[5-Fluoro-2-[3-fluoro-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 57331485
1-[6-[5-Fluoro-2-[4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 57331561
1-pyridin-2-yl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid
CID 57621362
1-(5-Fluoropyridin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 58374114
1-(5-Methylpyridin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 58374138
5-Methyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylic acid
CID 59749693

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 157216879) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(F)nc2)nc1C(F)(F)F.O=C(O)c1cn(Cc2ccc(N3CC4CC4C3)nc2)nc1C(F)(F)F.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ASNHLILZZJXNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2.C11H7F4N3O2/c17-16(18,19)14-12(15(24)25)8-23(21-14)5-9-1-2-13(20-4-9)22-6-10-3-11(10)7-22;12-8-2-1-6(3-16-8)4-18-5-7(10(19)20)9(17-18)11(13,14)15/h1-2,4,8,10-11H,3,5-7H2,(H,24,25);1-3,5H,4H2,(H,19,20).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 641.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid;1-[(6-fluoro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 157216879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).