N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide

C34H35F3N6O — CID 146654274

About N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146654274) has the molecular formula C34H35F3N6O and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146654274
• Molecular Formula: C34H35F3N6O
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.28
• IUPAC Name: N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CC/C=C\c1c(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2N2CCN(C)CC2)cc(-c2cccnc2)nc1C
• InChI: InChI=1S/C34H35F3N6O/c1-4-5-11-28-23(2)39-29(25-9-7-14-38-22-25)21-30(28)41-31-20-27(12-13-32(31)43-17-15-42(3)16-18-43)40-33(44)24-8-6-10-26(19-24)34(35,36)37/h5-14,19-22H,4,15-18H2,1-3H3,(H,39,41)(H,40,44)/b11-5-
• InChIKey: HTOJKPHWPVVWRX-WZUFQYTHSA-N
• XLogP: 7.64
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 146654274) is N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide is CC/C=C\c1c(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2N2CCN(C)CC2)cc(-c2cccnc2)nc1C.

What is the InChIKey of N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is HTOJKPHWPVVWRX-WZUFQYTHSA-N. The full InChI is InChI=1S/C34H35F3N6O/c1-4-5-11-28-23(2)39-29(25-9-7-14-38-22-25)21-30(28)41-31-20-27(12-13-32(31)43-17-15-42(3)16-18-43)40-33(44)24-8-6-10-26(19-24)34(35,36)37/h5-14,19-22H,4,15-18H2,1-3H3,(H,39,41)(H,40,44)/b11-5-.

What are the key properties of N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 600.69 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[(Z)-but-1-enyl]-2-methyl-6-pyridin-3-yl-4-pyridinyl]amino]-4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146654274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).