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

C25H26ClFN4O2 — CID 118045761

IUPAC4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCCCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H26ClFN4O2/c26-18-8-4-7-16(11-18)22(14-32)31-25(33)19-10-9-17(12-20(19)27)23-24(28)29-13-21(30-23)15-5-2-1-3-6-15/h4,7-13,15,22,32H,1-3,5-6,14H2,(H2,28,29)(H,31,33)/t22-/m1/s1
InChIKeyAJLYVZJQELEZES-JOCHJYFZSA-N
MW468.96 g/mol
LogP5.03
Rot. Bonds6

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

4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045761) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045761
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCCCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H26ClFN4O2/c26-18-8-4-7-16(11-18)22(14-32)31-25(33)19-10-9-17(12-20(19)27)23-24(28)29-13-21(30-23)15-5-2-1-3-6-15/h4,7-13,15,22,32H,1-3,5-6,14H2,(H2,28,29)(H,31,33)/t22-/m1/s1
InChIKeyAJLYVZJQELEZES-JOCHJYFZSA-N
XLogP5.03
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045761) is 4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCCCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is AJLYVZJQELEZES-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c26-18-8-4-7-16(11-18)22(14-32)31-25(33)19-10-9-17(12-20(19)27)23-24(28)29-13-21(30-23)15-5-2-1-3-6-15/h4,7-13,15,22,32H,1-3,5-6,14H2,(H2,28,29)(H,31,33)/t22-/m1/s1.
What are the key properties of 4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 468.96 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-6-cyclohexylpyrazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).