tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate

C27H35BrClFN6O3 — CID 157145245

About tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate

tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 157145245) has the molecular formula C27H35BrClFN6O3 and a molecular weight of 625.97 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate
• PubChem CID: 157145245
• Molecular Formula: C27H35BrClFN6O3
• Molecular Weight: 625.97 g/mol
• Exact Mass: 624.16
• IUPAC Name: tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c(N[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C2)c1N
• InChI: InChI=1S/C27H35BrClFN6O3/c1-27(2,3)39-26(37)36-11-8-15(12-16(36)7-9-31)33-24-18-13-19(29)20(28)21(30)23(18)34-25(22(24)32)38-14-17-6-5-10-35(17)4/h13,15-17H,5-8,10-12,14,32H2,1-4H3,(H,33,34)/t15-,16+,17-/m0/s1
• InChIKey: AKPYGGSXNZNLMB-BBWFWOEESA-N
• XLogP: 5.94
• TPSA: 116.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.97
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate (CID 157145245) is tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c(N[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C2)c1N.

What is the InChIKey of tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate?

The InChIKey is AKPYGGSXNZNLMB-BBWFWOEESA-N. The full InChI is InChI=1S/C27H35BrClFN6O3/c1-27(2,3)39-26(37)36-11-8-15(12-16(36)7-9-31)33-24-18-13-19(29)20(28)21(30)23(18)34-25(22(24)32)38-14-17-6-5-10-35(17)4/h13,15-17H,5-8,10-12,14,32H2,1-4H3,(H,33,34)/t15-,16+,17-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate?

tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 625.97 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 157145245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).