[(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate

C42H41BrF3N7O5 — CID 118049847

IUPAC[(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](COC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C42H41BrF3N7O5/c43-26-13-25(14-27(44)17-26)36(53-41(56)30-11-5-23(15-32(30)45)37-39(47)49-18-34(51-37)21-1-7-28(54)8-2-21)20-58-42(57)31-12-6-24(16-33(31)46)38-40(48)50-19-35(52-38)22-3-9-29(55)10-4-22/h5-6,11-19,21-22,28-29,36,54-55H,1-4,7-10,20H2,(H2,47,49)(H2,48,50)(H,53,56)/t21?,22?,28?,29?,36-/m1/s1
InChIKeyKBWVBOUVFJKMDY-QKKJOCANSA-N
MW860.73 g/mol
LogP7.31
Rot. Bonds10

About [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate

[(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118049847) has the molecular formula C42H41BrF3N7O5 and a molecular weight of 860.73 g/mol. Its IUPAC name is [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118049847
Molecular FormulaC42H41BrF3N7O5
Molecular Weight860.73 g/mol
Exact Mass859.23
IUPAC Name[(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](COC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C42H41BrF3N7O5/c43-26-13-25(14-27(44)17-26)36(53-41(56)30-11-5-23(15-32(30)45)37-39(47)49-18-34(51-37)21-1-7-28(54)8-2-21)20-58-42(57)31-12-6-24(16-33(31)46)38-40(48)50-19-35(52-38)22-3-9-29(55)10-4-22/h5-6,11-19,21-22,28-29,36,54-55H,1-4,7-10,20H2,(H2,47,49)(H2,48,50)(H,53,56)/t21?,22?,28?,29?,36-/m1/s1
InChIKeyKBWVBOUVFJKMDY-QKKJOCANSA-N
XLogP7.31
TPSA199.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.73
LogP ≤ 57.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (CID 118049847) is [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](COC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is KBWVBOUVFJKMDY-QKKJOCANSA-N. The full InChI is InChI=1S/C42H41BrF3N7O5/c43-26-13-25(14-27(44)17-26)36(53-41(56)30-11-5-23(15-32(30)45)37-39(47)49-18-34(51-37)21-1-7-28(54)8-2-21)20-58-42(57)31-12-6-24(16-33(31)46)38-40(48)50-19-35(52-38)22-3-9-29(55)10-4-22/h5-6,11-19,21-22,28-29,36,54-55H,1-4,7-10,20H2,(H2,47,49)(H2,48,50)(H,53,56)/t21?,22?,28?,29?,36-/m1/s1.
What are the key properties of [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
[(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 860.73 g/mol, XLogP of 7.31, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-bromo-5-fluorophenyl)ethyl] 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118049847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).