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

C25H25ClFN7O2 — CID 118045223

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
SMILES[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClFN7O2/c26-17-3-1-2-15(10-17)22(13-31-34-29)33-25(36)19-9-6-16(11-20(19)27)23-24(28)30-12-21(32-23)14-4-7-18(35)8-5-14/h1-3,6,9-12,14,18,22,35H,4-5,7-8,13H2,(H2,28,30)(H,33,36)/t14?,18?,22-/m1/s1
InChIKeyJDNRTODMZQZZFJ-RMKQUTBESA-N
MW509.97 g/mol
LogP5.32
Rot. Bonds7

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

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide (PubChem CID 118045223) has the molecular formula C25H25ClFN7O2 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
PubChem CID118045223
Molecular FormulaC25H25ClFN7O2
Molecular Weight509.97 g/mol
Exact Mass509.17
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
SMILES[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClFN7O2/c26-17-3-1-2-15(10-17)22(13-31-34-29)33-25(36)19-9-6-16(11-20(19)27)23-24(28)30-12-21(32-23)14-4-7-18(35)8-5-14/h1-3,6,9-12,14,18,22,35H,4-5,7-8,13H2,(H2,28,30)(H,33,36)/t14?,18?,22-/m1/s1
InChIKeyJDNRTODMZQZZFJ-RMKQUTBESA-N
XLogP5.32
TPSA149.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Rineterkib
CID 118045847
4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide
CID 91755043
4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045216
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045257
4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045258
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045325
4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045331
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide
CID 118045350
4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045351
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045359
N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045371

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide (CID 118045223) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide is [N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The InChIKey is JDNRTODMZQZZFJ-RMKQUTBESA-N. The full InChI is InChI=1S/C25H25ClFN7O2/c26-17-3-1-2-15(10-17)22(13-31-34-29)33-25(36)19-9-6-16(11-20(19)27)23-24(28)30-12-21(32-23)14-4-7-18(35)8-5-14/h1-3,6,9-12,14,18,22,35H,4-5,7-8,13H2,(H2,28,30)(H,33,36)/t14?,18?,22-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide has a molecular weight of 509.97 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).