4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C26H27BrF2N4O3 — CID 129305189

IUPAC4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCOC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)CC1
InChIInChI=1S/C26H27BrF2N4O3/c1-36-19-5-2-14(3-6-19)22-12-31-25(30)24(32-22)15-4-7-20(21(29)10-15)26(35)33-23(13-34)16-8-17(27)11-18(28)9-16/h4,7-12,14,19,23,34H,2-3,5-6,13H2,1H3,(H2,30,31)(H,33,35)/t14?,19?,23-/m1/s1
InChIKeyPCUJIOMXZPRMPI-NVBFIXOWSA-N
MW561.43 g/mol
LogP4.90
Rot. Bonds7

About 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 129305189) has the molecular formula C26H27BrF2N4O3 and a molecular weight of 561.43 g/mol. Its IUPAC name is 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID129305189
Molecular FormulaC26H27BrF2N4O3
Molecular Weight561.43 g/mol
Exact Mass560.12
IUPAC Name4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCOC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)CC1
InChIInChI=1S/C26H27BrF2N4O3/c1-36-19-5-2-14(3-6-19)22-12-31-25(30)24(32-22)15-4-7-20(21(29)10-15)26(35)33-23(13-34)16-8-17(27)11-18(28)9-16/h4,7-12,14,19,23,34H,2-3,5-6,13H2,1H3,(H2,30,31)(H,33,35)/t14?,19?,23-/m1/s1
InChIKeyPCUJIOMXZPRMPI-NVBFIXOWSA-N
XLogP4.90
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.43
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 129305189) is 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)CC1.
What is the InChIKey of 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is PCUJIOMXZPRMPI-NVBFIXOWSA-N. The full InChI is InChI=1S/C26H27BrF2N4O3/c1-36-19-5-2-14(3-6-19)22-12-31-25(30)24(32-22)15-4-7-20(21(29)10-15)26(35)33-23(13-34)16-8-17(27)11-18(28)9-16/h4,7-12,14,19,23,34H,2-3,5-6,13H2,1H3,(H2,30,31)(H,33,35)/t14?,19?,23-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 561.43 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 129305189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).