tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid

C57H63F7N14O4 — CID 160931491

IUPACtert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(F)cc(-c3cc(Cc4ncc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(Cc4ncc(N5CCNCC5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35F2N7O2.C25H27F2N7.C2HF3O2/c1-18(2)39-19(3)36-28-24(31)11-20(12-26(28)39)23-13-21(33-17-25(23)32)14-27-34-15-22(16-35-27)37-7-9-38(10-8-37)29(40)41-30(4,5)6;1-15(2)34-16(3)32-25-21(26)8-17(9-23(25)34)20-10-18(29-14-22(20)27)11-24-30-12-19(13-31-24)33-6-4-28-5-7-33;3-2(4,5)1(6)7/h11-13,15-18H,7-10,14H2,1-6H3;8-10,12-15,28H,4-7,11H2,1-3H3;(H,6,7)
InChIKeyWSVRCCQSEVBWMN-UHFFFAOYSA-N
MW1141.21 g/mol
LogP10.39
Rot. Bonds10

About tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid

tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 160931491) has the molecular formula C57H63F7N14O4 and a molecular weight of 1141.21 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
PubChem CID160931491
Molecular FormulaC57H63F7N14O4
Molecular Weight1141.21 g/mol
Exact Mass1140.50
IUPAC Nametert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(F)cc(-c3cc(Cc4ncc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(Cc4ncc(N5CCNCC5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35F2N7O2.C25H27F2N7.C2HF3O2/c1-18(2)39-19(3)36-28-24(31)11-20(12-26(28)39)23-13-21(33-17-25(23)32)14-27-34-15-22(16-35-27)37-7-9-38(10-8-37)29(40)41-30(4,5)6;1-15(2)34-16(3)32-25-21(26)8-17(9-23(25)34)20-10-18(29-14-22(20)27)11-24-30-12-19(13-31-24)33-6-4-28-5-7-33;3-2(4,5)1(6)7/h11-13,15-18H,7-10,14H2,1-6H3;8-10,12-15,28H,4-7,11H2,1-3H3;(H,6,7)
InChIKeyWSVRCCQSEVBWMN-UHFFFAOYSA-N
XLogP10.39
TPSA198.33 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.21
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 124114324
1-[4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 124114586
US10894784, Example 117.03
CID 129261411
2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524870
2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524878
2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 44529316
(11R,12R)-4-methyl-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)
CID 49797651
[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(1-methylpiperidin-4-yl)methanone
CID 145965014
Tert-butyl 4-[[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166631894
Tert-butyl 4-[6-[[4-[3-(diethylamino)quinoxalin-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166633569
US10894784, Example 139.01
CID 129245308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid (CID 160931491) is tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid is Cc1nc2c(F)cc(-c3cc(Cc4ncc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(Cc4ncc(N5CCNCC5)cn4)ncc3F)cc2n1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is WSVRCCQSEVBWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2.C25H27F2N7.C2HF3O2/c1-18(2)39-19(3)36-28-24(31)11-20(12-26(28)39)23-13-21(33-17-25(23)32)14-27-34-15-22(16-35-27)37-7-9-38(10-8-37)29(40)41-30(4,5)6;1-15(2)34-16(3)32-25-21(26)8-17(9-23(25)34)20-10-18(29-14-22(20)27)11-24-30-12-19(13-31-24)33-6-4-28-5-7-33;3-2(4,5)1(6)7/h11-13,15-18H,7-10,14H2,1-6H3;8-10,12-15,28H,4-7,11H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid?
tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 1141.21 g/mol, XLogP of 10.39, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]piperazine-1-carboxylate;4-fluoro-6-[5-fluoro-2-[(5-piperazin-1-ylpyrimidin-2-yl)methyl]-4-pyridinyl]-2-methyl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160931491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).