N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine

C16H16F5IN4Se — CID 178126022

IUPACN-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine
SMILESFC(F)CN1CCC2(Nc3cccc4c([Se]C(F)(F)F)c(I)nn34)CC2C1
InChIInChI=1S/C16H16F5IN4Se/c17-11(18)8-25-5-4-15(6-9(15)7-25)23-12-3-1-2-10-13(27-16(19,20)21)14(22)24-26(10)12/h1-3,9,11,23H,4-8H2
InChIKeyLORXKCLSGXBXSW-UHFFFAOYSA-N
MW565.19 g/mol
LogP2.93
Rot. Bonds5

About N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine

N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine (PubChem CID 178126022) has the molecular formula C16H16F5IN4Se and a molecular weight of 565.19 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine
PubChem CID178126022
Molecular FormulaC16H16F5IN4Se
Molecular Weight565.19 g/mol
Exact Mass565.95
IUPAC NameN-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine
SMILESFC(F)CN1CCC2(Nc3cccc4c([Se]C(F)(F)F)c(I)nn34)CC2C1
InChIInChI=1S/C16H16F5IN4Se/c17-11(18)8-25-5-4-15(6-9(15)7-25)23-12-3-1-2-10-13(27-16(19,20)21)14(22)24-26(10)12/h1-3,9,11,23H,4-8H2
InChIKeyLORXKCLSGXBXSW-UHFFFAOYSA-N
XLogP2.93
TPSA32.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.19
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine?
The IUPAC name of N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine (CID 178126022) is N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine.
What is the SMILES notation for N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine?
The canonical SMILES for N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine is FC(F)CN1CCC2(Nc3cccc4c([Se]C(F)(F)F)c(I)nn34)CC2C1.
What is the InChIKey of N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine?
The InChIKey is LORXKCLSGXBXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5IN4Se/c17-11(18)8-25-5-4-15(6-9(15)7-25)23-12-3-1-2-10-13(27-16(19,20)21)14(22)24-26(10)12/h1-3,9,11,23H,4-8H2.
What are the key properties of N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine?
N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine has a molecular weight of 565.19 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethyl)-3-azabicyclo[4.1.0]heptan-6-yl]-2-iodo-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-7-amine is sourced from PubChem (CID 178126022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).