tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H29BrF3N5O2 — CID 162491522

IUPACtert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccccc4)c4cc(Br)ccc34)n2)C1
InChIInChI=1S/C29H29BrF3N5O2/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/h4-6,9-12,14-15,17,19H,7-8,13,16H2,1-3H3,(H,34,35,36)/t19-/m0/s1
InChIKeyDWOMGMXBYGCALL-IBGZPJMESA-N
MW616.48 g/mol
LogP7.68
Rot. Bonds4

About tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 162491522) has the molecular formula C29H29BrF3N5O2 and a molecular weight of 616.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID162491522
Molecular FormulaC29H29BrF3N5O2
Molecular Weight616.48 g/mol
Exact Mass615.15
IUPAC Nametert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccccc4)c4cc(Br)ccc34)n2)C1
InChIInChI=1S/C29H29BrF3N5O2/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/h4-6,9-12,14-15,17,19H,7-8,13,16H2,1-3H3,(H,34,35,36)/t19-/m0/s1
InChIKeyDWOMGMXBYGCALL-IBGZPJMESA-N
XLogP7.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.48
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
CID 163637537
tert-butyl (3S)-3-[[4-(1-phenylindol-3-yl)-5-(2-trimethylsilylethynyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376042
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-thiazol-4-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 151690731
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444224
tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 175604511
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1,5-dimethyl-1,2,4-triazol-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444172
methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 139339778
tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1-phenylindole;tert-butyl (3S,4S)-3-amino-4-methylpiperidine-1-carboxylate;tert-butyl (3S,4S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate;bis(sulfur dioxide)
CID 163999689
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-[5-methyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444053
tert-butyl (3S)-3-[[4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751807

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 162491522) is tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccccc4)c4cc(Br)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is DWOMGMXBYGCALL-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29BrF3N5O2/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/h4-6,9-12,14-15,17,19H,7-8,13,16H2,1-3H3,(H,34,35,36)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 616.48 g/mol, XLogP of 7.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162491522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).