tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C28H35BrFN5O3 — CID 156892150

About tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892150) has the molecular formula C28H35BrFN5O3 and a molecular weight of 588.52 g/mol. Its IUPAC name is tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 156892150
• Molecular Formula: C28H35BrFN5O3
• Molecular Weight: 588.52 g/mol
• Exact Mass: 587.19
• IUPAC Name: tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: CN1CCC[C@H]1COc1cc(NC2C3CC2N(C(=O)OC(C)(C)C)C3)c2cc(CCC#N)c(Br)c(F)c2n1
• InChI: InChI=1S/C28H35BrFN5O3/c1-28(2,3)38-27(36)35-14-17-12-21(35)25(17)32-20-13-22(37-15-18-8-6-10-34(18)4)33-26-19(20)11-16(7-5-9-31)23(29)24(26)30/h11,13,17-18,21,25H,5-8,10,12,14-15H2,1-4H3,(H,32,33)/t17?,18-,21?,25?/m0/s1
• InChIKey: SJDQKNYZYXRPCP-PGAZEYIGSA-N
• XLogP: 5.49
• TPSA: 90.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892150) is tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CN1CCC[C@H]1COc1cc(NC2C3CC2N(C(=O)OC(C)(C)C)C3)c2cc(CCC#N)c(Br)c(F)c2n1.

What is the InChIKey of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is SJDQKNYZYXRPCP-PGAZEYIGSA-N. The full InChI is InChI=1S/C28H35BrFN5O3/c1-28(2,3)38-27(36)35-14-17-12-21(35)25(17)32-20-13-22(37-15-18-8-6-10-34(18)4)33-26-19(20)11-16(7-5-9-31)23(29)24(26)30/h11,13,17-18,21,25H,5-8,10,12,14-15H2,1-4H3,(H,32,33)/t17?,18-,21?,25?/m0/s1.

What are the key properties of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 588.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).