5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C50H48F10N14O4 — CID 175675574

About 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175675574) has the molecular formula C50H48F10N14O4 and a molecular weight of 1099.01 g/mol. Its IUPAC name is 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175675574
• Molecular Formula: C50H48F10N14O4
• Molecular Weight: 1099.01 g/mol
• Exact Mass: 1098.38
• IUPAC Name: 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(Cc6ccc(Nc7ncc(F)c(-c8cc(F)c9nc(C)n(C(C)C)c9c8)n7)nc6)CC5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C46H46F4N14.2C2HF3O2/c1-25(2)63-27(5)55-43-33(47)15-31(17-37(43)63)41-35(49)21-53-45(59-41)57-39-9-7-29(19-51-39)23-61-11-13-62(14-12-61)24-30-8-10-40(52-20-30)58-46-54-22-36(50)42(60-46)32-16-34(48)44-38(18-32)64(26(3)4)28(6)56-44;2*3-2(4,5)1(6)7/h7-10,15-22,25-26H,11-14,23-24H2,1-6H3,(H,51,53,57,59)(H,52,54,58,60);2*(H,6,7)
• InChIKey: KAPCMJHFTQXRRT-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 218.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.01
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 175675574) is 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(Cc6ccc(Nc7ncc(F)c(-c8cc(F)c9nc(C)n(C(C)C)c9c8)n7)nc6)CC5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KAPCMJHFTQXRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F4N14.2C2HF3O2/c1-25(2)63-27(5)55-43-33(47)15-31(17-37(43)63)41-35(49)21-53-45(59-41)57-39-9-7-29(19-51-39)23-61-11-13-62(14-12-61)24-30-8-10-40(52-20-30)58-46-54-22-36(50)42(60-46)32-16-34(48)44-38(18-32)64(26(3)4)28(6)56-44;2*3-2(4,5)1(6)7/h7-10,15-22,25-26H,11-14,23-24H2,1-6H3,(H,51,53,57,59)(H,52,54,58,60);2*(H,6,7).

What are the key properties of 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1099.01 g/mol, XLogP of 10.50, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[5-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175675574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).