(2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone

C55H59BrCl2F6N10O4 — CID 159634270

About (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone

(2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone (PubChem CID 159634270) has the molecular formula C55H59BrCl2F6N10O4 and a molecular weight of 1188.94 g/mol. Its IUPAC name is (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone.

Molecular Properties

• Compound Name: (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone
• PubChem CID: 159634270
• Molecular Formula: C55H59BrCl2F6N10O4
• Molecular Weight: 1188.94 g/mol
• Exact Mass: 1186.32
• IUPAC Name: (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone
• SMILES: C.CN1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.Cn1cncc1C(=O)C(F)(F)F.Cn1cncc1C(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)C(F)(F)F
• InChI: InChI=1S/C29H31ClF3N5O3.C19H19BrClN3.C6H5F3N2O.CH4/c1-27(2,3)41-26(39)38-12-10-37(11-13-38)25-20-8-7-19(30)15-21(20)22(14-18-6-5-9-35-24(18)25)28(40,29(31,32)33)23-16-34-17-36(23)4;1-23-7-9-24(10-8-23)19-15-5-4-14(21)12-16(15)17(20)11-13-3-2-6-22-18(13)19;1-11-3-10-2-4(11)5(12)6(7,8)9;/h5-9,14-17,25,40H,10-13H2,1-4H3;2-6,11-12,19H,7-10H2,1H3;2-3H,1H3;1H4/t25-,28?;19-;;/m00../s1
• InChIKey: MPNPLRGZMMYIQH-DRKHPDJMSA-N
• XLogP: 11.49
• TPSA: 137.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.94
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone?

The IUPAC name of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone (CID 159634270) is (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone.

What is the SMILES notation for (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone?

The canonical SMILES for (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone is C.CN1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.Cn1cncc1C(=O)C(F)(F)F.Cn1cncc1C(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)C(F)(F)F.

What is the InChIKey of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone?

The InChIKey is MPNPLRGZMMYIQH-DRKHPDJMSA-N. The full InChI is InChI=1S/C29H31ClF3N5O3.C19H19BrClN3.C6H5F3N2O.CH4/c1-27(2,3)41-26(39)38-12-10-37(11-13-38)25-20-8-7-19(30)15-21(20)22(14-18-6-5-9-35-24(18)25)28(40,29(31,32)33)23-16-34-17-36(23)4;1-23-7-9-24(10-8-23)19-15-5-4-14(21)12-16(15)17(20)11-13-3-2-6-22-18(13)19;1-11-3-10-2-4(11)5(12)6(7,8)9;/h5-9,14-17,25,40H,10-13H2,1-4H3;2-6,11-12,19H,7-10H2,1H3;2-3H,1H3;1H4/t25-,28?;19-;;/m00../s1.

What are the key properties of (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone?

(2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone has a molecular weight of 1188.94 g/mol, XLogP of 11.49, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-bromo-13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoro-1-(3-methylimidazol-4-yl)ethanone is sourced from PubChem (CID 159634270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).