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

C26H27BrF2N4O4 — CID 118046736

IUPAC4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCO[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)C[C@@H]1O
InChIInChI=1S/C26H27BrF2N4O4/c1-37-23-5-3-13(9-22(23)35)20-11-31-25(30)24(32-20)14-2-4-18(19(29)8-14)26(36)33-21(12-34)15-6-16(27)10-17(28)7-15/h2,4,6-8,10-11,13,21-23,34-35H,3,5,9,12H2,1H3,(H2,30,31)(H,33,36)/t13-,21+,22-,23-/m0/s1
InChIKeyRGLCGMRKQDFZJR-QULANZEGSA-N
MW577.43 g/mol
LogP3.87
Rot. Bonds7

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

4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118046736) has the molecular formula C26H27BrF2N4O4 and a molecular weight of 577.43 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118046736
Molecular FormulaC26H27BrF2N4O4
Molecular Weight577.43 g/mol
Exact Mass576.12
IUPAC Name4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCO[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)C[C@@H]1O
InChIInChI=1S/C26H27BrF2N4O4/c1-37-23-5-3-13(9-22(23)35)20-11-31-25(30)24(32-20)14-2-4-18(19(29)8-14)26(36)33-21(12-34)15-6-16(27)10-17(28)7-15/h2,4,6-8,10-11,13,21-23,34-35H,3,5,9,12H2,1H3,(H2,30,31)(H,33,36)/t13-,21+,22-,23-/m0/s1
InChIKeyRGLCGMRKQDFZJR-QULANZEGSA-N
XLogP3.87
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.43
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118046736) is 4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-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-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CO[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)C[C@@H]1O.
What is the InChIKey of 4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is RGLCGMRKQDFZJR-QULANZEGSA-N. The full InChI is InChI=1S/C26H27BrF2N4O4/c1-37-23-5-3-13(9-22(23)35)20-11-31-25(30)24(32-20)14-2-4-18(19(29)8-14)26(36)33-21(12-34)15-6-16(27)10-17(28)7-15/h2,4,6-8,10-11,13,21-23,34-35H,3,5,9,12H2,1H3,(H2,30,31)(H,33,36)/t13-,21+,22-,23-/m0/s1.
What are the key properties of 4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 577.43 g/mol, XLogP of 3.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118046736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).