4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C27H29ClFN5O3 — CID 118045351

IUPAC4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)CC1
InChIInChI=1S/C27H29ClFN5O3/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/h2-4,7,10-13,16,20,24,35H,5-6,8-9,14H2,1H3,(H2,30,31)(H,32,36)(H,34,37)/t16?,20?,24-/m1/s1
InChIKeyRRWRVXZUHZDJJT-XWKHCGOCSA-N
MW526.01 g/mol
LogP4.14
Rot. Bonds7

About 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045351) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045351
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC Name4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)CC1
InChIInChI=1S/C27H29ClFN5O3/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/h2-4,7,10-13,16,20,24,35H,5-6,8-9,14H2,1H3,(H2,30,31)(H,32,36)(H,34,37)/t16?,20?,24-/m1/s1
InChIKeyRRWRVXZUHZDJJT-XWKHCGOCSA-N
XLogP4.14
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-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-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045351) is 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)CC1.
What is the InChIKey of 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is RRWRVXZUHZDJJT-XWKHCGOCSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/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/h2-4,7,10-13,16,20,24,35H,5-6,8-9,14H2,1H3,(H2,30,31)(H,32,36)(H,34,37)/t16?,20?,24-/m1/s1.
What are the key properties of 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 526.01 g/mol, XLogP of 4.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).