2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide

C21H17F3N8O — CID 155356537

About 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide

2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide (PubChem CID 155356537) has the molecular formula C21H17F3N8O and a molecular weight of 454.42 g/mol. Its IUPAC name is 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide
• PubChem CID: 155356537
• Molecular Formula: C21H17F3N8O
• Molecular Weight: 454.42 g/mol
• Exact Mass: 454.15
• IUPAC Name: 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide
• SMILES: N#CCC(=O)NCCC(c1ccc(-n2cc(-c3ccnc4nc[nH]c34)cn2)nc1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N8O/c22-21(23,24)16(5-8-26-18(33)3-6-25)13-1-2-17(28-9-13)32-11-14(10-31-32)15-4-7-27-20-19(15)29-12-30-20/h1-2,4,7,9-12,16H,3,5,8H2,(H,26,33)(H,27,29,30)
• InChIKey: HVFDKMKSNBVLIH-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.42
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide?

The IUPAC name of 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide (CID 155356537) is 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide.

What is the SMILES notation for 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide?

The canonical SMILES for 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide is N#CCC(=O)NCCC(c1ccc(-n2cc(-c3ccnc4nc[nH]c34)cn2)nc1)C(F)(F)F.

What is the InChIKey of 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide?

The InChIKey is HVFDKMKSNBVLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O/c22-21(23,24)16(5-8-26-18(33)3-6-25)13-1-2-17(28-9-13)32-11-14(10-31-32)15-4-7-27-20-19(15)29-12-30-20/h1-2,4,7,9-12,16H,3,5,8H2,(H,26,33)(H,27,29,30).

What are the key properties of 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide?

2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide has a molecular weight of 454.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[4,4,4-trifluoro-3-[6-[4-(1H-imidazo[4,5-b]pyridin-7-yl)pyrazol-1-yl]-3-pyridinyl]butyl]acetamide is sourced from PubChem (CID 155356537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).