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

C25H25BrF2N4O4 — CID 123687087

IUPAC4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)C(O)C2)nc1-c1ccc(C(=O)NC(CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C25H25BrF2N4O4/c26-15-5-14(6-16(27)9-15)20(11-33)32-25(36)17-3-1-13(7-18(17)28)23-24(29)30-10-19(31-23)12-2-4-21(34)22(35)8-12/h1,3,5-7,9-10,12,20-22,33-35H,2,4,8,11H2,(H2,29,30)(H,32,36)
InChIKeyVUBSZMVTSXUNEP-UHFFFAOYSA-N
MW563.40 g/mol
LogP3.22
Rot. Bonds6

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

4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 123687087) has the molecular formula C25H25BrF2N4O4 and a molecular weight of 563.40 g/mol. Its IUPAC name is 4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID123687087
Molecular FormulaC25H25BrF2N4O4
Molecular Weight563.40 g/mol
Exact Mass562.10
IUPAC Name4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)C(O)C2)nc1-c1ccc(C(=O)NC(CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C25H25BrF2N4O4/c26-15-5-14(6-16(27)9-15)20(11-33)32-25(36)17-3-1-13(7-18(17)28)23-24(29)30-10-19(31-23)12-2-4-21(34)22(35)8-12/h1,3,5-7,9-10,12,20-22,33-35H,2,4,8,11H2,(H2,29,30)(H,32,36)
InChIKeyVUBSZMVTSXUNEP-UHFFFAOYSA-N
XLogP3.22
TPSA141.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.40
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

Rineterkib
CID 118045847
4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide
CID 91755043
4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045216
N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045227
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045238
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045257
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(ethylamino)ethyl]-2-fluorobenzamide
CID 118045278
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 118045311
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045325
4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045331
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide
CID 118045350

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 123687087) is 4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(O)C(O)C2)nc1-c1ccc(C(=O)NC(CO)c2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is VUBSZMVTSXUNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF2N4O4/c26-15-5-14(6-16(27)9-15)20(11-33)32-25(36)17-3-1-13(7-18(17)28)23-24(29)30-10-19(31-23)12-2-4-21(34)22(35)8-12/h1,3,5-7,9-10,12,20-22,33-35H,2,4,8,11H2,(H2,29,30)(H,32,36).
What are the key properties of 4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 563.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(3,4-dihydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 123687087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).