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

C25H27ClFN5O — CID 118045991

IUPACN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCCC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClFN5O/c26-18-8-4-7-16(11-18)21(13-28)32-25(33)19-10-9-17(12-20(19)27)23-24(29)30-14-22(31-23)15-5-2-1-3-6-15/h4,7-12,14-15,21H,1-3,5-6,13,28H2,(H2,29,30)(H,32,33)/t21-/m1/s1
InChIKeyPHEDQSGJWSULIB-OAQYLSRUSA-N
MW467.98 g/mol
LogP5.00
Rot. Bonds6

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

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide (PubChem CID 118045991) has the molecular formula C25H27ClFN5O and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide
PubChem CID118045991
Molecular FormulaC25H27ClFN5O
Molecular Weight467.98 g/mol
Exact Mass467.19
IUPAC NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCCC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClFN5O/c26-18-8-4-7-16(11-18)21(13-28)32-25(33)19-10-9-17(12-20(19)27)23-24(29)30-14-22(31-23)15-5-2-1-3-6-15/h4,7-12,14-15,21H,1-3,5-6,13,28H2,(H2,29,30)(H,32,33)/t21-/m1/s1
InChIKeyPHEDQSGJWSULIB-OAQYLSRUSA-N
XLogP5.00
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide (CID 118045991) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide is NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCCC3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide?
The InChIKey is PHEDQSGJWSULIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27ClFN5O/c26-18-8-4-7-16(11-18)21(13-28)32-25(33)19-10-9-17(12-20(19)27)23-24(29)30-14-22(31-23)15-5-2-1-3-6-15/h4,7-12,14-15,21H,1-3,5-6,13,28H2,(H2,29,30)(H,32,33)/t21-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide has a molecular weight of 467.98 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 118045991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).