6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)

C58H59Br2ClF6N10O8S2 — CID 163470029

IUPAC6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccccc4)c4cc(Br)ccc34)n2)C1.FC(F)(F)c1cnc(Cl)nc1-c1cn(-c2ccccc2)c2cc(Br)ccc12.O=S=O.O=S=O
InChIInChI=1S/C29H29BrF3N5O2.C19H10BrClF3N3.C10H20N2O2.2O2S/c1-28(2,3)40-27(39)37-13-7-8-19(16-37)35-26-34-15-23(29(31,32)33)25(36-26)22-17-38(20-9-5-4-6-10-20)24-14-18(30)11-12-21(22)24;20-11-6-7-13-14(17-15(19(22,23)24)9-25-18(21)26-17)10-27(16(13)8-11)12-4-2-1-3-5-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;2*1-3-2/h4-6,9-12,14-15,17,19H,7-8,13,16H2,1-3H3,(H,34,35,36);1-10H;8H,4-7,11H2,1-3H3;;/t19-;;8-;;/m0.0../s1
InChIKeyBVUPHFAMEHFLBM-CLUPBWSOSA-N
MW1397.55 g/mol
LogP14.21
Rot. Bonds6

About 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)

6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) (PubChem CID 163470029) has the molecular formula C58H59Br2ClF6N10O8S2 and a molecular weight of 1397.55 g/mol. Its IUPAC name is 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide).

Molecular Properties

Compound Name6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
PubChem CID163470029
Molecular FormulaC58H59Br2ClF6N10O8S2
Molecular Weight1397.55 g/mol
Exact Mass1394.19
IUPAC Name6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccccc4)c4cc(Br)ccc34)n2)C1.FC(F)(F)c1cnc(Cl)nc1-c1cn(-c2ccccc2)c2cc(Br)ccc12.O=S=O.O=S=O
InChIInChI=1S/C29H29BrF3N5O2.C19H10BrClF3N3.C10H20N2O2.2O2S/c1-28(2,3)40-27(39)37-13-7-8-19(16-37)35-26-34-15-23(29(31,32)33)25(36-26)22-17-38(20-9-5-4-6-10-20)24-14-18(30)11-12-21(22)24;20-11-6-7-13-14(17-15(19(22,23)24)9-25-18(21)26-17)10-27(16(13)8-11)12-4-2-1-3-5-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;2*1-3-2/h4-6,9-12,14-15,17,19H,7-8,13,16H2,1-3H3,(H,34,35,36);1-10H;8H,4-7,11H2,1-3H3;;/t19-;;8-;;/m0.0../s1
InChIKeyBVUPHFAMEHFLBM-CLUPBWSOSA-N
XLogP14.21
TPSA226.83 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.55
LogP ≤ 514.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) with MolForge

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Related Compounds

tert-butyl (3S)-3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139331540
Tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
CID 139331592
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139331597
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491522
2-[[6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]indol-1-yl]methoxy]ethyl-trimethylsilane;1-O-tert-butyl 3-O-methyl (3R,5S)-5-aminopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-bromo-1-(2-trimethylsilylethoxymethyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
CID 164046368
6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;bis(sulfur dioxide)
CID 167586087
Tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 169878236
tert-butyl (3S,4S)-3-[[4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
CID 175713442
tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
CID 175958407
11-bromo-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl N-(3-aminophenyl)-N-(2-fluoroethyl)carbamate;tert-butyl N-(2-fluoroethyl)-N-[3-[(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]phenyl]carbamate;1-N-(2-fluoroethyl)-3-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzene-1,3-diamine
CID 158988390
aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
CID 159132553
tert-butyl N-[(3S,5R)-5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-methylpiperidin-3-yl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;(3S,5R)-1,5-dimethylpiperidin-3-amine;bis(sulfur dioxide)
CID 161226328

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)?
The IUPAC name of 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) (CID 163470029) is 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide).
What is the SMILES notation for 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)?
The canonical SMILES for 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) is CC(C)(C)OC(=O)N1CCC[C@H](N)C1.CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccccc4)c4cc(Br)ccc34)n2)C1.FC(F)(F)c1cnc(Cl)nc1-c1cn(-c2ccccc2)c2cc(Br)ccc12.O=S=O.O=S=O.
What is the InChIKey of 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)?
The InChIKey is BVUPHFAMEHFLBM-CLUPBWSOSA-N. The full InChI is InChI=1S/C29H29BrF3N5O2.C19H10BrClF3N3.C10H20N2O2.2O2S/c1-28(2,3)40-27(39)37-13-7-8-19(16-37)35-26-34-15-23(29(31,32)33)25(36-26)22-17-38(20-9-5-4-6-10-20)24-14-18(30)11-12-21(22)24;20-11-6-7-13-14(17-15(19(22,23)24)9-25-18(21)26-17)10-27(16(13)8-11)12-4-2-1-3-5-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;2*1-3-2/h4-6,9-12,14-15,17,19H,7-8,13,16H2,1-3H3,(H,34,35,36);1-10H;8H,4-7,11H2,1-3H3;;/t19-;;8-;;/m0.0../s1.
What are the key properties of 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)?
6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) has a molecular weight of 1397.55 g/mol, XLogP of 14.21, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide) is sourced from PubChem (CID 163470029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).