N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide

C29H39F3N8O — CID 171510751

About N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide

N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide (PubChem CID 171510751) has the molecular formula C29H39F3N8O and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide.

Molecular Properties

• Compound Name: N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
• PubChem CID: 171510751
• Molecular Formula: C29H39F3N8O
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.32
• IUPAC Name: N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
• SMILES: C=N/N=C\N(C)CCc1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCN(CCCN(C)C)CC4)cn3c2=O)c1
• InChI: InChI=1S/C29H39F3N8O/c1-33-34-22-36(4)12-9-23-7-5-8-25(17-23)39-21-27-26(29(30,31)32)18-24(20-40(27)28(39)41)19-38-15-13-37(14-16-38)11-6-10-35(2)3/h5,7-8,17-18,20-22H,1,6,9-16,19H2,2-4H3/b34-22-
• InChIKey: CCYJDEJNWPVSFX-VQNDASPWSA-N
• XLogP: 3.30
• TPSA: 64.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?

The IUPAC name of N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide (CID 171510751) is N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide.

What is the SMILES notation for N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?

The canonical SMILES for N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide is C=N/N=C\N(C)CCc1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCN(CCCN(C)C)CC4)cn3c2=O)c1.

What is the InChIKey of N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?

The InChIKey is CCYJDEJNWPVSFX-VQNDASPWSA-N. The full InChI is InChI=1S/C29H39F3N8O/c1-33-34-22-36(4)12-9-23-7-5-8-25(17-23)39-21-27-26(29(30,31)32)18-24(20-40(27)28(39)41)19-38-15-13-37(14-16-38)11-6-10-35(2)3/h5,7-8,17-18,20-22H,1,6,9-16,19H2,2-4H3/b34-22-.

What are the key properties of N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide?

N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide has a molecular weight of 572.68 g/mol, XLogP of 3.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide is sourced from PubChem (CID 171510751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).