3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

C30H31BrF6N6O2 — CID 159602372

IUPAC3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)(F)F)c1.FC(F)(F)c1nc(N2CC3CC3C2)ccc1CBr
InChIInChI=1S/C18H19F3N4O2.C12H12BrF3N2/c1-2-27-17(26)14-6-22-25(10-14)9-11-3-4-15(23-16(11)18(19,20)21)24-7-12-5-13(12)8-24;13-4-7-1-2-10(17-11(7)12(14,15)16)18-5-8-3-9(8)6-18/h3-4,6,10,12-13H,2,5,7-9H2,1H3;1-2,8-9H,3-6H2
InChIKeyMLQKUUGQZFRFFX-UHFFFAOYSA-N
MW701.51 g/mol
LogP6.43
Rot. Bonds7

About 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 159602372) has the molecular formula C30H31BrF6N6O2 and a molecular weight of 701.51 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID159602372
Molecular FormulaC30H31BrF6N6O2
Molecular Weight701.51 g/mol
Exact Mass700.16
IUPAC Name3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)(F)F)c1.FC(F)(F)c1nc(N2CC3CC3C2)ccc1CBr
InChIInChI=1S/C18H19F3N4O2.C12H12BrF3N2/c1-2-27-17(26)14-6-22-25(10-14)9-11-3-4-15(23-16(11)18(19,20)21)24-7-12-5-13(12)8-24;13-4-7-1-2-10(17-11(7)12(14,15)16)18-5-8-3-9(8)6-18/h3-4,6,10,12-13H,2,5,7-9H2,1H3;1-2,8-9H,3-6H2
InChIKeyMLQKUUGQZFRFFX-UHFFFAOYSA-N
XLogP6.43
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.51
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 159602372) is 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2C(F)(F)F)c1.FC(F)(F)c1nc(N2CC3CC3C2)ccc1CBr.
What is the InChIKey of 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is MLQKUUGQZFRFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2.C12H12BrF3N2/c1-2-27-17(26)14-6-22-25(10-14)9-11-3-4-15(23-16(11)18(19,20)21)24-7-12-5-13(12)8-24;13-4-7-1-2-10(17-11(7)12(14,15)16)18-5-8-3-9(8)6-18/h3-4,6,10,12-13H,2,5,7-9H2,1H3;1-2,8-9H,3-6H2.
What are the key properties of 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 701.51 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 159602372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).