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

C25H23BrF4N4O3 — CID 118045515

IUPAC4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc([C@H]2CC[C@H](O)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C25H23BrF4N4O3/c26-15-5-14(6-16(27)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)28)22-23(31)32-10-19(33-22)13-2-4-21(36)25(29,30)9-13/h1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37)/t13-,20+,21-/m0/s1
InChIKeyIAFLSWBLFCQVSA-DYXDTQHNSA-N
MW583.38 g/mol
LogP4.49
Rot. Bonds6

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

4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045515) has the molecular formula C25H23BrF4N4O3 and a molecular weight of 583.38 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045515
Molecular FormulaC25H23BrF4N4O3
Molecular Weight583.38 g/mol
Exact Mass582.09
IUPAC Name4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc([C@H]2CC[C@H](O)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C25H23BrF4N4O3/c26-15-5-14(6-16(27)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)28)22-23(31)32-10-19(33-22)13-2-4-21(36)25(29,30)9-13/h1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37)/t13-,20+,21-/m0/s1
InChIKeyIAFLSWBLFCQVSA-DYXDTQHNSA-N
XLogP4.49
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.38
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]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,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045515) is 4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]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,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc([C@H]2CC[C@H](O)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is IAFLSWBLFCQVSA-DYXDTQHNSA-N. The full InChI is InChI=1S/C25H23BrF4N4O3/c26-15-5-14(6-16(27)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)28)22-23(31)32-10-19(33-22)13-2-4-21(36)25(29,30)9-13/h1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37)/t13-,20+,21-/m0/s1.
What are the key properties of 4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 583.38 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).