1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C17H17F3N4O2 — CID 140932730

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N4O2/c1-9-10(2-3-14(21-9)23-5-11-4-12(11)6-23)7-24-8-13(16(25)26)15(22-24)17(18,19)20/h2-3,8,11-12H,4-7H2,1H3,(H,25,26)
InChIKeyBTTSOXMXYABJMC-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.81
Rot. Bonds4

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 140932730) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID140932730
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C17H17F3N4O2/c1-9-10(2-3-14(21-9)23-5-11-4-12(11)6-23)7-24-8-13(16(25)26)15(22-24)17(18,19)20/h2-3,8,11-12H,4-7H2,1H3,(H,25,26)
InChIKeyBTTSOXMXYABJMC-UHFFFAOYSA-N
XLogP2.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 140932730) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-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)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BTTSOXMXYABJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-9-10(2-3-14(21-9)23-5-11-4-12(11)6-23)7-24-8-13(16(25)26)15(22-24)17(18,19)20/h2-3,8,11-12H,4-7H2,1H3,(H,25,26).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 366.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 140932730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).