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

C41H41BrF3N7O4 — CID 118049848

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N(c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C41H41BrF3N7O4/c42-26-13-25(14-27(43)17-26)36(20-53)52(35-12-6-24(16-32(35)45)38-40(47)49-19-34(51-38)22-3-9-29(55)10-4-22)41(56)30-11-5-23(15-31(30)44)37-39(46)48-18-33(50-37)21-1-7-28(54)8-2-21/h5-6,11-19,21-22,28-29,36,53-55H,1-4,7-10,20H2,(H2,46,48)(H2,47,49)/t21?,22?,28?,29?,36-/m1/s1
InChIKeyQLYAIDBHJJJVPQ-QKKJOCANSA-N
MW832.72 g/mol
LogP7.36
Rot. Bonds9

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

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118049848) has the molecular formula C41H41BrF3N7O4 and a molecular weight of 832.72 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118049848
Molecular FormulaC41H41BrF3N7O4
Molecular Weight832.72 g/mol
Exact Mass831.24
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N(c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C41H41BrF3N7O4/c42-26-13-25(14-27(43)17-26)36(20-53)52(35-12-6-24(16-32(35)45)38-40(47)49-19-34(51-38)22-3-9-29(55)10-4-22)41(56)30-11-5-23(15-31(30)44)37-39(46)48-18-33(50-37)21-1-7-28(54)8-2-21/h5-6,11-19,21-22,28-29,36,53-55H,1-4,7-10,20H2,(H2,46,48)(H2,47,49)/t21?,22?,28?,29?,36-/m1/s1
InChIKeyQLYAIDBHJJJVPQ-QKKJOCANSA-N
XLogP7.36
TPSA184.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.72
LogP ≤ 57.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118049848) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N(c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is QLYAIDBHJJJVPQ-QKKJOCANSA-N. The full InChI is InChI=1S/C41H41BrF3N7O4/c42-26-13-25(14-27(43)17-26)36(20-53)52(35-12-6-24(16-32(35)45)38-40(47)49-19-34(51-38)22-3-9-29(55)10-4-22)41(56)30-11-5-23(15-31(30)44)37-39(46)48-18-33(50-37)21-1-7-28(54)8-2-21/h5-6,11-19,21-22,28-29,36,53-55H,1-4,7-10,20H2,(H2,46,48)(H2,47,49)/t21?,22?,28?,29?,36-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 832.72 g/mol, XLogP of 7.36, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorophenyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118049848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).