N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide

C50H39Cl2F3N14O6 — CID 138583785

About N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide

N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide (PubChem CID 138583785) has the molecular formula C50H39Cl2F3N14O6 and a molecular weight of 1059.85 g/mol. Its IUPAC name is N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide
• PubChem CID: 138583785
• Molecular Formula: C50H39Cl2F3N14O6
• Molecular Weight: 1059.85 g/mol
• Exact Mass: 1058.25
• IUPAC Name: N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1.C=CC(=O)Nc1cn(C)nc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
• InChI: InChI=1S/C26H19F3N6O3.C24H20Cl2N8O3/c1-4-19(36)32-16-7-5-6-15(27)23(16)33-26-31-12-13-10-14(25-30-8-9-35(25)24(13)34-26)20-21(28)17(37-2)11-18(38-3)22(20)29;1-5-17(35)29-14-11-33(2)32-21(14)30-24-28-10-12-8-13(23-27-6-7-34(23)22(12)31-24)18-19(25)15(36-3)9-16(37-4)20(18)26/h4-12H,1H2,2-3H3,(H,32,36)(H,31,33,34);5-11H,1H2,2-4H3,(H,29,35)(H,28,30,31,32)
• InChIKey: JVTADMXKNOVJPF-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 223.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.85
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide (CID 138583785) is N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cccc(F)c1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1.C=CC(=O)Nc1cn(C)nc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1.

What is the InChIKey of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide?

The InChIKey is JVTADMXKNOVJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O3.C24H20Cl2N8O3/c1-4-19(36)32-16-7-5-6-15(27)23(16)33-26-31-12-13-10-14(25-30-8-9-35(25)24(13)34-26)20-21(28)17(37-2)11-18(38-3)22(20)29;1-5-17(35)29-14-11-33(2)32-21(14)30-24-28-10-12-8-13(23-27-6-7-34(23)22(12)31-24)18-19(25)15(36-3)9-16(37-4)20(18)26/h4-12H,1H2,2-3H3,(H,32,36)(H,31,33,34);5-11H,1H2,2-4H3,(H,29,35)(H,28,30,31,32).

What are the key properties of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide?

N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide has a molecular weight of 1059.85 g/mol, XLogP of 10.12, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide;N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 138583785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).