N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide

C19H20F3N9O2 — CID 174087768

About N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide

N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide (PubChem CID 174087768) has the molecular formula C19H20F3N9O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide.

Molecular Properties

• Compound Name: N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide
• PubChem CID: 174087768
• Molecular Formula: C19H20F3N9O2
• Molecular Weight: 463.42 g/mol
• Exact Mass: 463.17
• IUPAC Name: N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide
• SMILES: C=NC(=Nc1c(C(F)(F)F)cnn1Cc1nc(-c2ccc(OC)nc2)n[nH]1)N1CCOCC1
• InChI: InChI=1S/C19H20F3N9O2/c1-23-18(30-5-7-33-8-6-30)27-17-13(19(20,21)22)10-25-31(17)11-14-26-16(29-28-14)12-3-4-15(32-2)24-9-12/h3-4,9-10H,1,5-8,11H2,2H3,(H,26,28,29)
• InChIKey: WXIKFLAPEVLHSK-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 118.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.42
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide?

The IUPAC name of N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide (CID 174087768) is N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide.

What is the SMILES notation for N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide?

The canonical SMILES for N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide is C=NC(=Nc1c(C(F)(F)F)cnn1Cc1nc(-c2ccc(OC)nc2)n[nH]1)N1CCOCC1.

What is the InChIKey of N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide?

The InChIKey is WXIKFLAPEVLHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N9O2/c1-23-18(30-5-7-33-8-6-30)27-17-13(19(20,21)22)10-25-31(17)11-14-26-16(29-28-14)12-3-4-15(32-2)24-9-12/h3-4,9-10H,1,5-8,11H2,2H3,(H,26,28,29).

What are the key properties of N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide?

N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide has a molecular weight of 463.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[[3-(6-methoxy-3-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(trifluoromethyl)pyrazol-5-yl]-N-methylidenemorpholine-4-carboximidamide is sourced from PubChem (CID 174087768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).