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

C25H25BrF2N4O3 — CID 118045407

IUPAC4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILES[2H]C1(O)CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)CC1
InChIInChI=1S/C25H25BrF2N4O3/c26-16-7-15(8-17(27)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)28)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13/h3,6-11,13,18,22,33-34H,1-2,4-5,12H2,(H2,29,30)(H,32,35)/t13?,18?,22-/m1/s1/i18D
InChIKeySGPWXCVGWUGFNV-VSUFKIMKSA-N
MW548.41 g/mol
LogP4.25
Rot. Bonds6

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

4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045407) has the molecular formula C25H25BrF2N4O3 and a molecular weight of 548.41 g/mol. Its IUPAC name is 4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045407
Molecular FormulaC25H25BrF2N4O3
Molecular Weight548.41 g/mol
Exact Mass547.11
IUPAC Name4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILES[2H]C1(O)CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)CC1
InChIInChI=1S/C25H25BrF2N4O3/c26-16-7-15(8-17(27)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)28)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13/h3,6-11,13,18,22,33-34H,1-2,4-5,12H2,(H2,29,30)(H,32,35)/t13?,18?,22-/m1/s1/i18D
InChIKeySGPWXCVGWUGFNV-VSUFKIMKSA-N
XLogP4.25
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.41
LogP ≤ 54.25
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-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045407) is 4-[3-amino-6-(4-deuterio-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-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is [2H]C1(O)CCC(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-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is SGPWXCVGWUGFNV-VSUFKIMKSA-N. The full InChI is InChI=1S/C25H25BrF2N4O3/c26-16-7-15(8-17(27)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)28)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13/h3,6-11,13,18,22,33-34H,1-2,4-5,12H2,(H2,29,30)(H,32,35)/t13?,18?,22-/m1/s1/i18D.
What are the key properties of 4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 548.41 g/mol, XLogP of 4.25, 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-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).