4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine

C29H37F3N6O3Se — CID 178126019

About 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine

4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine (PubChem CID 178126019) has the molecular formula C29H37F3N6O3Se and a molecular weight of 653.61 g/mol. Its IUPAC name is 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine.

Molecular Properties

• Compound Name: 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine
• PubChem CID: 178126019
• Molecular Formula: C29H37F3N6O3Se
• Molecular Weight: 653.61 g/mol
• Exact Mass: 654.20
• IUPAC Name: 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine
• SMILES: C1=NCCCC1.CC.COc1cc(C(=O)NCC(C)O)ccc1NCC#Cc1nn2c(N)cccc2c1[Se]C(F)(F)F
• InChI: InChI=1S/C22H22F3N5O3Se.C5H9N.C2H6/c1-13(31)12-28-21(32)14-8-9-15(18(11-14)33-2)27-10-4-5-16-20(34-22(23,24)25)17-6-3-7-19(26)30(17)29-16;1-2-4-6-5-3-1;1-2/h3,6-9,11,13,27,31H,10,12,26H2,1-2H3,(H,28,32);4H,1-3,5H2;1-2H3
• InChIKey: IEAWSQLVQHWFLE-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 126.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.61
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine?

The IUPAC name of 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine (CID 178126019) is 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine.

What is the SMILES notation for 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine?

The canonical SMILES for 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine is C1=NCCCC1.CC.COc1cc(C(=O)NCC(C)O)ccc1NCC#Cc1nn2c(N)cccc2c1[Se]C(F)(F)F.

What is the InChIKey of 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine?

The InChIKey is IEAWSQLVQHWFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3Se.C5H9N.C2H6/c1-13(31)12-28-21(32)14-8-9-15(18(11-14)33-2)27-10-4-5-16-20(34-22(23,24)25)17-6-3-7-19(26)30(17)29-16;1-2-4-6-5-3-1;1-2/h3,6-9,11,13,27,31H,10,12,26H2,1-2H3,(H,28,32);4H,1-3,5H2;1-2H3.

What are the key properties of 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine?

4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine has a molecular weight of 653.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-amino-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(2-hydroxypropyl)-3-methoxybenzamide;ethane;2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 178126019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).