4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide

C27H30BrFN4O2 — CID 159399709

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1
InChIInChI=1S/C27H30BrFN4O2/c1-2-4-23(17-5-3-6-19(28)13-17)33-27(35)21-12-9-18(14-22(21)29)25-26(30)31-15-24(32-25)16-7-10-20(34)11-8-16/h3,5-6,9,12-16,20,23,34H,2,4,7-8,10-11H2,1H3,(H2,30,31)(H,33,35)/t16?,20?,23-/m1/s1
InChIKeyXHPCSWHLUIPWKH-XXLUKPGQSA-N
MW541.47 g/mol
LogP5.92
Rot. Bonds7

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide (PubChem CID 159399709) has the molecular formula C27H30BrFN4O2 and a molecular weight of 541.47 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
PubChem CID159399709
Molecular FormulaC27H30BrFN4O2
Molecular Weight541.47 g/mol
Exact Mass540.15
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1
InChIInChI=1S/C27H30BrFN4O2/c1-2-4-23(17-5-3-6-19(28)13-17)33-27(35)21-12-9-18(14-22(21)29)25-26(30)31-15-24(32-25)16-7-10-20(34)11-8-16/h3,5-6,9,12-16,20,23,34H,2,4,7-8,10-11H2,1H3,(H2,30,31)(H,33,35)/t16?,20?,23-/m1/s1
InChIKeyXHPCSWHLUIPWKH-XXLUKPGQSA-N
XLogP5.92
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 118045534
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
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 122412819
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 123666225
N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045371
4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045407
4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045890
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2S)-2-ethylcyclopropyl]-2-fluorobenzamide
CID 134503773
methyl 4-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045787
4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 129279981
4-[3-amino-6-[(1S,3R,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 118045764
methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
CID 118046000

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide (CID 159399709) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide is CCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide?
The InChIKey is XHPCSWHLUIPWKH-XXLUKPGQSA-N. The full InChI is InChI=1S/C27H30BrFN4O2/c1-2-4-23(17-5-3-6-19(28)13-17)33-27(35)21-12-9-18(14-22(21)29)25-26(30)31-15-24(32-25)16-7-10-20(34)11-8-16/h3,5-6,9,12-16,20,23,34H,2,4,7-8,10-11H2,1H3,(H2,30,31)(H,33,35)/t16?,20?,23-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide has a molecular weight of 541.47 g/mol, XLogP of 5.92, 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-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide is sourced from PubChem (CID 159399709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).