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

C17H15F5N4O2 — CID 140932734

IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C17H15F5N4O2/c1-8-9(4-26-5-10(15(27)28)14(24-26)17(20,21)22)2-3-13(23-8)25-6-11-12(7-25)16(11,18)19/h2-3,5,11-12H,4,6-7H2,1H3,(H,27,28)
InChIKeyIIRWGFVOZXZLLH-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.05
Rot. Bonds4

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

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 140932734) has the molecular formula C17H15F5N4O2 and a molecular weight of 402.32 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID140932734
Molecular FormulaC17H15F5N4O2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C17H15F5N4O2/c1-8-9(4-26-5-10(15(27)28)14(24-26)17(20,21)22)2-3-13(23-8)25-6-11-12(7-25)16(11,18)19/h2-3,5,11-12H,4,6-7H2,1H3,(H,27,28)
InChIKeyIIRWGFVOZXZLLH-UHFFFAOYSA-N
XLogP3.05
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(6,6-difluoro-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 140932734) is 1-[[6-(6,6-difluoro-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-(6,6-difluoro-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is IIRWGFVOZXZLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N4O2/c1-8-9(4-26-5-10(15(27)28)14(24-26)17(20,21)22)2-3-13(23-8)25-6-11-12(7-25)16(11,18)19/h2-3,5,11-12H,4,6-7H2,1H3,(H,27,28).
What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 402.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 140932734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).