2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine

C54H46F3N15O4S — CID 123790670

About 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine

2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine (PubChem CID 123790670) has the molecular formula C54H46F3N15O4S and a molecular weight of 1058.12 g/mol. Its IUPAC name is 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine.

Molecular Properties

• Compound Name: 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine
• PubChem CID: 123790670
• Molecular Formula: C54H46F3N15O4S
• Molecular Weight: 1058.12 g/mol
• Exact Mass: 1057.35
• IUPAC Name: 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine
• SMILES: Cn1c2ccnc(Cn3c4ccnc(Cn5c6ccncc6c6ccc(Nc7cc(OCCF)ccn7)nc65)c4c4ccc(Nc5cncc(OCCOCCF)c5)nc43)c2c2ccc(Nc3csc(OCCF)n3)nc21
• InChI: InChI=1S/C54H46F3N15O4S/c1-70-42-10-17-60-39(49(42)36-3-7-46(66-51(36)70)65-48-31-77-54(69-48)76-21-14-57)30-72-43-11-18-61-40(50(43)37-4-6-44(67-53(37)72)63-32-24-34(27-59-26-32)75-23-22-73-19-12-55)29-71-41-9-15-58-28-38(41)35-2-5-45(68-52(35)71)64-47-25-33(8-16-62-47)74-20-13-56/h2-11,15-18,24-28,31H,12-14,19-23,29-30H2,1H3,(H,63,67)(H,65,66)(H,62,64,68)
• InChIKey: DOLUWBFTEPXTCT-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 203.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.12
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine?

The IUPAC name of 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine (CID 123790670) is 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine.

What is the SMILES notation for 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine?

The canonical SMILES for 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine is Cn1c2ccnc(Cn3c4ccnc(Cn5c6ccncc6c6ccc(Nc7cc(OCCF)ccn7)nc65)c4c4ccc(Nc5cncc(OCCOCCF)c5)nc43)c2c2ccc(Nc3csc(OCCF)n3)nc21.

What is the InChIKey of 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine?

The InChIKey is DOLUWBFTEPXTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46F3N15O4S/c1-70-42-10-17-60-39(49(42)36-3-7-46(66-51(36)70)65-48-31-77-54(69-48)76-21-14-57)30-72-43-11-18-61-40(50(43)37-4-6-44(67-53(37)72)63-32-24-34(27-59-26-32)75-23-22-73-19-12-55)29-71-41-9-15-58-28-38(41)35-2-5-45(68-52(35)71)64-47-25-33(8-16-62-47)74-20-13-56/h2-11,15-18,24-28,31H,12-14,19-23,29-30H2,1H3,(H,63,67)(H,65,66)(H,62,64,68).

What are the key properties of 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine?

2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine has a molecular weight of 1058.12 g/mol, XLogP of 10.55, 22 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoroethoxy)-N-[3-[[11-[[5-[2-(2-fluoroethoxy)ethoxy]-3-pyridinyl]amino]-3-[[11-[[4-(2-fluoroethoxy)-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-yl]-1,3-thiazol-4-amine is sourced from PubChem (CID 123790670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).