N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide

C23H23F3N6O2Se — CID 178125728

IUPACN-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1nn2c(NC34CCN(C5(C#N)COC5)CC3C4)cccc2c1[Se]C(F)(F)F
InChIInChI=1S/C23H23F3N6O2Se/c1-15(33)28-8-3-4-17-20(35-23(24,25)26)18-5-2-6-19(32(18)30-17)29-22-7-9-31(11-16(22)10-22)21(12-27)13-34-14-21/h2,5-6,16,29H,7-11,13-14H2,1H3,(H,28,33)
InChIKeyJIKLGXAYDZTEIS-UHFFFAOYSA-N
MW551.43 g/mol
LogP0.84
Rot. Bonds5

About N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide

N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (PubChem CID 178125728) has the molecular formula C23H23F3N6O2Se and a molecular weight of 551.43 g/mol. Its IUPAC name is N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
PubChem CID178125728
Molecular FormulaC23H23F3N6O2Se
Molecular Weight551.43 g/mol
Exact Mass552.10
IUPAC NameN-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1nn2c(NC34CCN(C5(C#N)COC5)CC3C4)cccc2c1[Se]C(F)(F)F
InChIInChI=1S/C23H23F3N6O2Se/c1-15(33)28-8-3-4-17-20(35-23(24,25)26)18-5-2-6-19(32(18)30-17)29-22-7-9-31(11-16(22)10-22)21(12-27)13-34-14-21/h2,5-6,16,29H,7-11,13-14H2,1H3,(H,28,33)
InChIKeyJIKLGXAYDZTEIS-UHFFFAOYSA-N
XLogP0.84
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The IUPAC name of N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (CID 178125728) is N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is CC(=O)NCC#Cc1nn2c(NC34CCN(C5(C#N)COC5)CC3C4)cccc2c1[Se]C(F)(F)F.
What is the InChIKey of N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The InChIKey is JIKLGXAYDZTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2Se/c1-15(33)28-8-3-4-17-20(35-23(24,25)26)18-5-2-6-19(32(18)30-17)29-22-7-9-31(11-16(22)10-22)21(12-27)13-34-14-21/h2,5-6,16,29H,7-11,13-14H2,1H3,(H,28,33).
What are the key properties of N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide has a molecular weight of 551.43 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[3-(3-cyanooxetan-3-yl)-3-azabicyclo[4.1.0]heptan-6-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 178125728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).