4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide

C27H28BrF3N4O2 — CID 159704018

IUPAC4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C27H28BrF3N4O2/c1-2-3-22(16-8-17(28)12-18(29)9-16)35-27(37)19-6-4-15(11-20(19)30)25-26(32)33-13-23(34-25)14-5-7-24(36)21(31)10-14/h4,6,8-9,11-14,21-22,24,36H,2-3,5,7,10H2,1H3,(H2,32,33)(H,35,37)/t14-,21+,22+,24-/m0/s1
InChIKeyMXZGAWOSHXQXHD-ORMZAIONSA-N
MW577.45 g/mol
LogP6.00
Rot. Bonds7

About 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide

4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide (PubChem CID 159704018) has the molecular formula C27H28BrF3N4O2 and a molecular weight of 577.45 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide
PubChem CID159704018
Molecular FormulaC27H28BrF3N4O2
Molecular Weight577.45 g/mol
Exact Mass576.13
IUPAC Name4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C27H28BrF3N4O2/c1-2-3-22(16-8-17(28)12-18(29)9-16)35-27(37)19-6-4-15(11-20(19)30)25-26(32)33-13-23(34-25)14-5-7-24(36)21(31)10-14/h4,6,8-9,11-14,21-22,24,36H,2-3,5,7,10H2,1H3,(H2,32,33)(H,35,37)/t14-,21+,22+,24-/m0/s1
InChIKeyMXZGAWOSHXQXHD-ORMZAIONSA-N
XLogP6.00
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide (CID 159704018) is 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide is CCC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1.
What is the InChIKey of 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide?
The InChIKey is MXZGAWOSHXQXHD-ORMZAIONSA-N. The full InChI is InChI=1S/C27H28BrF3N4O2/c1-2-3-22(16-8-17(28)12-18(29)9-16)35-27(37)19-6-4-15(11-20(19)30)25-26(32)33-13-23(34-25)14-5-7-24(36)21(31)10-14/h4,6,8-9,11-14,21-22,24,36H,2-3,5,7,10H2,1H3,(H2,32,33)(H,35,37)/t14-,21+,22+,24-/m0/s1.
What are the key properties of 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide?
4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide has a molecular weight of 577.45 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide is sourced from PubChem (CID 159704018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).