N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide

C21H19F3N4O — CID 177051146

About N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide

N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide (PubChem CID 177051146) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide
• PubChem CID: 177051146
• Molecular Formula: C21H19F3N4O
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.15
• IUPAC Name: N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide
• SMILES: O=C(NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc2C1)c1ccccc1
• InChI: InChI=1S/C21H19F3N4O/c22-21(23,24)19-11-15(8-9-25-19)18-13-17-12-16(7-4-10-28(17)27-18)26-20(29)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2,(H,26,29)
• InChIKey: QFXDYRPNEJTVDM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.40
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide?

The IUPAC name of N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide (CID 177051146) is N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide.

What is the SMILES notation for N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide?

The canonical SMILES for N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide is O=C(NC1CCCn2nc(-c3ccnc(C(F)(F)F)c3)cc2C1)c1ccccc1.

What is the InChIKey of N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide?

The InChIKey is QFXDYRPNEJTVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)19-11-15(8-9-25-19)18-13-17-12-16(7-4-10-28(17)27-18)26-20(29)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2,(H,26,29).

What are the key properties of N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide?

N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide has a molecular weight of 400.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-5-yl]benzamide is sourced from PubChem (CID 177051146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).