N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C50H35F3N14O — CID 123428579

About N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 123428579) has the molecular formula C50H35F3N14O and a molecular weight of 904.92 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

• Compound Name: N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
• PubChem CID: 123428579
• Molecular Formula: C50H35F3N14O
• Molecular Weight: 904.92 g/mol
• Exact Mass: 904.31
• IUPAC Name: N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
• SMILES: COc1ccc(Nc2ccc3c4c(Cn5c6ccnc(Cn7c8ccncc8c8ccc(Nc9cccc(F)n9)nc87)c6c6ccc(Nc7cncc(F)c7)nc65)nccc4n(C)c3n2)cc1F
• InChI: InChI=1S/C50H35F3N14O/c1-65-38-15-18-56-35(46(38)31-8-12-43(62-48(31)65)58-28-6-10-40(68-2)34(52)21-28)26-67-39-16-19-57-36(47(39)32-9-13-44(63-50(32)67)59-29-20-27(51)22-55-23-29)25-66-37-14-17-54-24-33(37)30-7-11-45(64-49(30)66)61-42-5-3-4-41(53)60-42/h3-24H,25-26H2,1-2H3,(H,58,62)(H,59,63)(H,60,61,64)
• InChIKey: SHEOVAKERQPEPJ-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 163.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.92
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 123428579) is N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is COc1ccc(Nc2ccc3c4c(Cn5c6ccnc(Cn7c8ccncc8c8ccc(Nc9cccc(F)n9)nc87)c6c6ccc(Nc7cncc(F)c7)nc65)nccc4n(C)c3n2)cc1F.

What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

The InChIKey is SHEOVAKERQPEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35F3N14O/c1-65-38-15-18-56-35(46(38)31-8-12-43(62-48(31)65)58-28-6-10-40(68-2)34(52)21-28)26-67-39-16-19-57-36(47(39)32-9-13-44(63-50(32)67)59-29-20-27(51)22-55-23-29)25-66-37-14-17-54-24-33(37)30-7-11-45(64-49(30)66)61-42-5-3-4-41(53)60-42/h3-24H,25-26H2,1-2H3,(H,58,62)(H,59,63)(H,60,61,64).

What are the key properties of N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 904.92 g/mol, XLogP of 10.46, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 123428579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).