8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C29H29ClF5N5O3S — CID 163227127

About 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 163227127) has the molecular formula C29H29ClF5N5O3S and a molecular weight of 658.09 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 163227127
• Molecular Formula: C29H29ClF5N5O3S
• Molecular Weight: 658.09 g/mol
• Exact Mass: 657.16
• IUPAC Name: 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(OCCNC)C3)CC1C
• InChI: InChI=1S/C29H29ClF5N5O3S/c1-4-23(41)39-7-6-38(12-15(39)2)27-18-9-19(29(33,34)35)24(17-10-20(30)22(32)11-21(17)31)26-25(18)40(28(42)37-27)13-16(14-44-26)43-8-5-36-3/h4,9-11,15-16,36H,1,5-8,12-14H2,2-3H3
• InChIKey: KEAHQLUYMFTMHG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.09
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 163227127) is 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(OCCNC)C3)CC1C.

What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is KEAHQLUYMFTMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF5N5O3S/c1-4-23(41)39-7-6-38(12-15(39)2)27-18-9-19(29(33,34)35)24(17-10-20(30)22(32)11-21(17)31)26-25(18)40(28(42)37-27)13-16(14-44-26)43-8-5-36-3/h4,9-11,15-16,36H,1,5-8,12-14H2,2-3H3.

What are the key properties of 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 658.09 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-chloro-2,4-difluorophenyl)-12-[2-(methylamino)ethoxy]-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 163227127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).