(Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

C21H18F3N5O — CID 122518096

About (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

(Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 122518096) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
• PubChem CID: 122518096
• Molecular Formula: C21H18F3N5O
• Molecular Weight: 413.40 g/mol
• Exact Mass: 413.15
• IUPAC Name: (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
• SMILES: Cc1cc(-c2ncn(/C=C\C(=O)NC3CCc4ncccc43)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H18F3N5O/c1-13-9-14(11-15(10-13)21(22,23)24)20-26-12-29(28-20)8-6-19(30)27-18-5-4-17-16(18)3-2-7-25-17/h2-3,6-12,18H,4-5H2,1H3,(H,27,30)/b8-6-
• InChIKey: GDXUXOGDAZAAKA-VURMDHGXSA-N
• XLogP: 3.94
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.40
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The IUPAC name of (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 122518096) is (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is Cc1cc(-c2ncn(/C=C\C(=O)NC3CCc4ncccc43)n2)cc(C(F)(F)F)c1.

What is the InChIKey of (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The InChIKey is GDXUXOGDAZAAKA-VURMDHGXSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-13-9-14(11-15(10-13)21(22,23)24)20-26-12-29(28-20)8-6-19(30)27-18-5-4-17-16(18)3-2-7-25-17/h2-3,6-12,18H,4-5H2,1H3,(H,27,30)/b8-6-.

What are the key properties of (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

(Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 413.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 122518096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).