N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C31H37F3N6O5 — CID 155045355

About N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 155045355) has the molecular formula C31H37F3N6O5 and a molecular weight of 630.67 g/mol. Its IUPAC name is N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155045355
• Molecular Formula: C31H37F3N6O5
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.28
• IUPAC Name: N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cc(Nc2cc(C(=O)c3ccc(N(C)C)cc3)ccn2)c(OC)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H36N6O3.C2HF3O2/c1-8-28(36)32-23-18-24(26(38-7)19-25(23)35(6)16-15-33(2)3)31-27-17-21(13-14-30-27)29(37)20-9-11-22(12-10-20)34(4)5;3-2(4,5)1(6)7/h8-14,17-19H,1,15-16H2,2-7H3,(H,30,31)(H,32,36);(H,6,7)
• InChIKey: KQDRZNXDZWCCPA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 127.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 155045355) is N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(Nc2cc(C(=O)c3ccc(N(C)C)cc3)ccn2)c(OC)cc1N(C)CCN(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is KQDRZNXDZWCCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3.C2HF3O2/c1-8-28(36)32-23-18-24(26(38-7)19-25(23)35(6)16-15-33(2)3)31-27-17-21(13-14-30-27)29(37)20-9-11-22(12-10-20)34(4)5;3-2(4,5)1(6)7/h8-14,17-19H,1,15-16H2,2-7H3,(H,30,31)(H,32,36);(H,6,7).

What are the key properties of N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.67 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155045355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).