tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

C25H31BrClFN6O3 — CID 157365901

IUPACtert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31BrClFN6O3/c1-25(2,3)37-24(35)33-10-7-14(8-11-33)34-22-16-12-17(27)18(26)19(28)20(16)29-23(21(22)30-31-34)36-13-15-6-5-9-32(15)4/h12,14-15H,5-11,13H2,1-4H3/t15-/m0/s1
InChIKeyBJEGMMQDXKKWEI-HNNXBMFYSA-N
MW597.92 g/mol
LogP5.58
Rot. Bonds4

About tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 157365901) has the molecular formula C25H31BrClFN6O3 and a molecular weight of 597.92 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
PubChem CID157365901
Molecular FormulaC25H31BrClFN6O3
Molecular Weight597.92 g/mol
Exact Mass596.13
IUPAC Nametert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31BrClFN6O3/c1-25(2,3)37-24(35)33-10-7-14(8-11-33)34-22-16-12-17(27)18(26)19(28)20(16)29-23(21(22)30-31-34)36-13-15-6-5-9-32(15)4/h12,14-15H,5-11,13H2,1-4H3/t15-/m0/s1
InChIKeyBJEGMMQDXKKWEI-HNNXBMFYSA-N
XLogP5.58
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.92
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 157365901) is tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1nnn2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The InChIKey is BJEGMMQDXKKWEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H31BrClFN6O3/c1-25(2,3)37-24(35)33-10-7-14(8-11-33)34-22-16-12-17(27)18(26)19(28)20(16)29-23(21(22)30-31-34)36-13-15-6-5-9-32(15)4/h12,14-15H,5-11,13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 597.92 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-8-chloro-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157365901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).