2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane

C53H57F3N6O5 — CID 142224812

About 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane

2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane (PubChem CID 142224812) has the molecular formula C53H57F3N6O5 and a molecular weight of 915.07 g/mol. Its IUPAC name is 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane.

Molecular Properties

• Compound Name: 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane
• PubChem CID: 142224812
• Molecular Formula: C53H57F3N6O5
• Molecular Weight: 915.07 g/mol
• Exact Mass: 914.43
• IUPAC Name: 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane
• SMILES: CC.CCC(=O)/C=C(/Nc1ccccc1)N(c1ccccc1)c1cc(C(F)(F)F)cc(OCCOC)n1.Cc1cc(OC(C)C)c2c(=O)cc(Nc3ccccc3)n(C3=CC=CCC=C3)c2n1
• InChI: InChI=1S/C26H26F3N3O3.C25H25N3O2.C2H6/c1-3-22(33)18-24(30-20-10-6-4-7-11-20)32(21-12-8-5-9-13-21)23-16-19(26(27,28)29)17-25(31-23)35-15-14-34-2;1-17(2)30-22-15-18(3)26-25-24(22)21(29)16-23(27-19-11-7-6-8-12-19)28(25)20-13-9-4-5-10-14-20;1-2/h4-13,16-18,30H,3,14-15H2,1-2H3;4,6-17,27H,5H2,1-3H3;1-2H3/b24-18-
• InChIKey: UKPKFWNIQMYIST-LLZNVLRPSA-N
• XLogP: 12.82
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.07
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane?

The IUPAC name of 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane (CID 142224812) is 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane.

What is the SMILES notation for 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane?

The canonical SMILES for 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane is CC.CCC(=O)/C=C(/Nc1ccccc1)N(c1ccccc1)c1cc(C(F)(F)F)cc(OCCOC)n1.Cc1cc(OC(C)C)c2c(=O)cc(Nc3ccccc3)n(C3=CC=CCC=C3)c2n1.

What is the InChIKey of 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane?

The InChIKey is UKPKFWNIQMYIST-LLZNVLRPSA-N. The full InChI is InChI=1S/C26H26F3N3O3.C25H25N3O2.C2H6/c1-3-22(33)18-24(30-20-10-6-4-7-11-20)32(21-12-8-5-9-13-21)23-16-19(26(27,28)29)17-25(31-23)35-15-14-34-2;1-17(2)30-22-15-18(3)26-25-24(22)21(29)16-23(27-19-11-7-6-8-12-19)28(25)20-13-9-4-5-10-14-20;1-2/h4-13,16-18,30H,3,14-15H2,1-2H3;4,6-17,27H,5H2,1-3H3;1-2H3/b24-18-;;.

What are the key properties of 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane?

2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane has a molecular weight of 915.07 g/mol, XLogP of 12.82, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-1-cyclohepta-1,3,6-trien-1-yl-7-methyl-5-propan-2-yloxy-1,8-naphthyridin-4-one;(Z)-1-anilino-1-(N-[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]anilino)pent-1-en-3-one;ethane is sourced from PubChem (CID 142224812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).