11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one

C₅₃H₄₅F₅N₁₂O₄ — CID 144891288

About 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one

11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one (PubChem CID 144891288) has the molecular formula C₅₃H₄₅F₅N₁₂O₄ and a molecular weight of 1009.01 g/mol. Its IUPAC name is 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one.

Molecular Properties

• Compound Name: 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one
• PubChem CID: 144891288
• Molecular Formula: C₅₃H₄₅F₅N₁₂O₄
• Molecular Weight: 1009.01 g/mol
• Exact Mass: 1008.36
• IUPAC Name: 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one
• SMILES: Cn1c2c(c3ccc(N4CCC[C@@H](F)C4)nc31)C(=O)N(CCn1c3ccn(CCn4c5cc[nH]c(=O)c5c5ccc(Nc6cccc(OC(F)F)c6)nc54)c(=O)c3c3ccc(Nc4ccc(F)c(F)c4)nc31)CC2
• InChI: InChI=1S/C53H45F5N12O4/c1-65-38-16-20-66(51(72)45(38)34-10-14-43(64-47(34)65)68-19-3-4-29(54)28-68)23-25-70-40-17-21-67(52(73)46(40)35-9-13-42(63-49(35)70)61-31-7-11-36(55)37(56)27-31)22-24-69-39-15-18-59-50(71)44(39)33-8-12-41(62-48(33)69)60-30-5-2-6-32(26-30)74-53(57)58/h2,5-15,17-18,21,26-27,29,53H,3-4,16,19-20,22-25,28H2,1H3,(H,59,71)(H,60,62)(H,61,63)/t29-/m1/s1
• InChIKey: DNPSDWLJYSQVNB-GDLZYMKVSA-N
• XLogP: 9.13
• TPSA: 165.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.01
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?

The IUPAC name of 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one (CID 144891288) is 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one.

What is the SMILES notation for 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?

The canonical SMILES for 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one is Cn1c2c(c3ccc(N4CCC[C@@H](F)C4)nc31)C(=O)N(CCn1c3ccn(CCn4c5cc[nH]c(=O)c5c5ccc(Nc6cccc(OC(F)F)c6)nc54)c(=O)c3c3ccc(Nc4ccc(F)c(F)c4)nc31)CC2.

What is the InChIKey of 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?

The InChIKey is DNPSDWLJYSQVNB-GDLZYMKVSA-N. The full InChI is InChI=1S/C53H45F5N12O4/c1-65-38-16-20-66(51(72)45(38)34-10-14-43(64-47(34)65)68-19-3-4-29(54)28-68)23-25-70-40-17-21-67(52(73)46(40)35-9-13-42(63-49(35)70)61-31-7-11-36(55)37(56)27-31)22-24-69-39-15-18-59-50(71)44(39)33-8-12-41(62-48(33)69)60-30-5-2-6-32(26-30)74-53(57)58/h2,5-15,17-18,21,26-27,29,53H,3-4,16,19-20,22-25,28H2,1H3,(H,59,71)(H,60,62)(H,61,63)/t29-/m1/s1.

What are the key properties of 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one?

11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one has a molecular weight of 1009.01 g/mol, XLogP of 9.13, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,4-difluoroanilino)-4-[2-[11-[3-(difluoromethoxy)anilino]-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-8-yl]ethyl]-8-[2-[11-[(3R)-3-fluoropiperidin-1-yl]-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one is sourced from PubChem (CID 144891288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144891288 — identifiers, structure, computed properties (public domain)

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