4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C27H31ClFN5O3 — CID 134216191

IUPAC4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCC(=O)NC1CCC(C2=CNC(N)C(c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)=N2)CC1
InChIInChI=1S/C27H31ClFN5O3/c1-15(36)32-20-8-5-16(6-9-20)23-13-31-26(30)25(33-23)18-7-10-21(22(29)12-18)27(37)34-24(14-35)17-3-2-4-19(28)11-17/h2-4,7,10-13,16,20,24,26,31,35H,5-6,8-9,14,30H2,1H3,(H,32,36)(H,34,37)/t16?,20?,24-,26?/m1/s1
InChIKeyMHPCGQVQDLPBII-KREXPAKBSA-N
MW528.03 g/mol
LogP3.16
Rot. Bonds7

About 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 134216191) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID134216191
Molecular FormulaC27H31ClFN5O3
Molecular Weight528.03 g/mol
Exact Mass527.21
IUPAC Name4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCC(=O)NC1CCC(C2=CNC(N)C(c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)=N2)CC1
InChIInChI=1S/C27H31ClFN5O3/c1-15(36)32-20-8-5-16(6-9-20)23-13-31-26(30)25(33-23)18-7-10-21(22(29)12-18)27(37)34-24(14-35)17-3-2-4-19(28)11-17/h2-4,7,10-13,16,20,24,26,31,35H,5-6,8-9,14,30H2,1H3,(H,32,36)(H,34,37)/t16?,20?,24-,26?/m1/s1
InChIKeyMHPCGQVQDLPBII-KREXPAKBSA-N
XLogP3.16
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 134216191) is 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CC(=O)NC1CCC(C2=CNC(N)C(c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)=N2)CC1.
What is the InChIKey of 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is MHPCGQVQDLPBII-KREXPAKBSA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-15(36)32-20-8-5-16(6-9-20)23-13-31-26(30)25(33-23)18-7-10-21(22(29)12-18)27(37)34-24(14-35)17-3-2-4-19(28)11-17/h2-4,7,10-13,16,20,24,26,31,35H,5-6,8-9,14,30H2,1H3,(H,32,36)(H,34,37)/t16?,20?,24-,26?/m1/s1.
What are the key properties of 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 528.03 g/mol, XLogP of 3.16, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-acetamidocyclohexyl)-2-amino-1,2-dihydropyrazin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 134216191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).