tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate

C23H28BrN5O4 — CID 168547859

IUPACtert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Br)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(31)28-9-7-16(8-10-28)27-17-6-5-15(24)11-18(17)29-13-14(12-25)19(26)20(29)21(30)32-4/h5-6,11,13,16,27H,7-10,26H2,1-4H3
InChIKeyVYRQYKMFLMCXLM-UHFFFAOYSA-N
MW518.41 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate

tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate (PubChem CID 168547859) has the molecular formula C23H28BrN5O4 and a molecular weight of 518.41 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate
PubChem CID168547859
Molecular FormulaC23H28BrN5O4
Molecular Weight518.41 g/mol
Exact Mass517.13
IUPAC Nametert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Br)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(31)28-9-7-16(8-10-28)27-17-6-5-15(24)11-18(17)29-13-14(12-25)19(26)20(29)21(30)32-4/h5-6,11,13,16,27H,7-10,26H2,1-4H3
InChIKeyVYRQYKMFLMCXLM-UHFFFAOYSA-N
XLogP4.29
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-[[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)anilino]methyl]piperidine-1-carboxylate
CID 168548121
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate
CID 168547971
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
CID 168546874
methyl 3-amino-4-cyano-1-[5-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]pyrrole-2-carboxylate
CID 168549580
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-fluorophenoxy]piperidine-1-carboxylate
CID 168548297
tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate
CID 168546853
tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate
CID 168548161
dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
CID 168648148
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate (CID 168547859) is tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(Br)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate?
The InChIKey is VYRQYKMFLMCXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(31)28-9-7-16(8-10-28)27-17-6-5-15(24)11-18(17)29-13-14(12-25)19(26)20(29)21(30)32-4/h5-6,11,13,16,27H,7-10,26H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate has a molecular weight of 518.41 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate is sourced from PubChem (CID 168547859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).