N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide

C₂₇H₂₈N₆O₂ — CID 146667821

About N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide

N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide (PubChem CID 146667821) has the molecular formula C₂₇H₂₈N₆O₂ and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide
• PubChem CID: 146667821
• Molecular Formula: C₂₇H₂₈N₆O₂
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide
• SMILES: C#CC(=O)NC1(C)CC2CCC1CC2Nc1ccc(-c2cc(OCC)cn3ncc(C#N)c23)cn1
• InChI: InChI=1S/C27H28N6O2/c1-4-25(34)32-27(3)12-17-6-8-20(27)10-23(17)31-24-9-7-18(14-29-24)22-11-21(35-5-2)16-33-26(22)19(13-28)15-30-33/h1,7,9,11,14-17,20,23H,5-6,8,10,12H2,2-3H3,(H,29,31)(H,32,34)
• InChIKey: FZTFUYXDQQZUNU-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide?

The IUPAC name of N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide (CID 146667821) is N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide.

What is the SMILES notation for N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide?

The canonical SMILES for N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide is C#CC(=O)NC1(C)CC2CCC1CC2Nc1ccc(-c2cc(OCC)cn3ncc(C#N)c23)cn1.

What is the InChIKey of N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide?

The InChIKey is FZTFUYXDQQZUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-4-25(34)32-27(3)12-17-6-8-20(27)10-23(17)31-24-9-7-18(14-29-24)22-11-21(35-5-2)16-33-26(22)19(13-28)15-30-33/h1,7,9,11,14-17,20,23H,5-6,8,10,12H2,2-3H3,(H,29,31)(H,32,34).

What are the key properties of N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide?

N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide has a molecular weight of 468.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]amino]-2-methyl-2-bicyclo[2.2.2]octanyl]prop-2-ynamide is sourced from PubChem (CID 146667821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146667821 — identifiers, structure, computed properties (public domain)

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