4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide

C26H29BrFN5O2 — CID 118045534

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1
InChIInChI=1S/C26H29BrFN5O2/c1-30-13-22(16-3-2-4-18(27)11-16)33-26(35)20-10-7-17(12-21(20)28)24-25(29)31-14-23(32-24)15-5-8-19(34)9-6-15/h2-4,7,10-12,14-15,19,22,30,34H,5-6,8-9,13H2,1H3,(H2,29,31)(H,33,35)/t15?,19?,22-/m1/s1
InChIKeyAAKGNGAYAIRPPC-ATSYATNISA-N
MW542.45 g/mol
LogP4.34
Rot. Bonds7

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (PubChem CID 118045534) has the molecular formula C26H29BrFN5O2 and a molecular weight of 542.45 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
PubChem CID118045534
Molecular FormulaC26H29BrFN5O2
Molecular Weight542.45 g/mol
Exact Mass541.15
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1
InChIInChI=1S/C26H29BrFN5O2/c1-30-13-22(16-3-2-4-18(27)11-16)33-26(35)20-10-7-17(12-21(20)28)24-25(29)31-14-23(32-24)15-5-8-19(34)9-6-15/h2-4,7,10-12,14-15,19,22,30,34H,5-6,8-9,13H2,1H3,(H2,29,31)(H,33,35)/t15?,19?,22-/m1/s1
InChIKeyAAKGNGAYAIRPPC-ATSYATNISA-N
XLogP4.34
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.45
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (CID 118045534) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is CNC[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-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The InChIKey is AAKGNGAYAIRPPC-ATSYATNISA-N. The full InChI is InChI=1S/C26H29BrFN5O2/c1-30-13-22(16-3-2-4-18(27)11-16)33-26(35)20-10-7-17(12-21(20)28)24-25(29)31-14-23(32-24)15-5-8-19(34)9-6-15/h2-4,7,10-12,14-15,19,22,30,34H,5-6,8-9,13H2,1H3,(H2,29,31)(H,33,35)/t15?,19?,22-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide has a molecular weight of 542.45 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).