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

C28H31ClFN5O4 — CID 118045981

IUPAC4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCOCC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)CC1
InChIInChI=1S/C28H31ClFN5O4/c1-39-15-25(37)33-20-8-5-16(6-9-20)23-13-32-27(31)26(34-23)18-7-10-21(22(30)12-18)28(38)35-24(14-36)17-3-2-4-19(29)11-17/h2-4,7,10-13,16,20,24,36H,5-6,8-9,14-15H2,1H3,(H2,31,32)(H,33,37)(H,35,38)/t16?,20?,24-/m1/s1
InChIKeyYXVUGBOQBWPZDE-XWKHCGOCSA-N
MW556.04 g/mol
LogP3.77
Rot. Bonds9

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

4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045981) has the molecular formula C28H31ClFN5O4 and a molecular weight of 556.04 g/mol. Its IUPAC name is 4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045981
Molecular FormulaC28H31ClFN5O4
Molecular Weight556.04 g/mol
Exact Mass555.20
IUPAC Name4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCOCC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)CC1
InChIInChI=1S/C28H31ClFN5O4/c1-39-15-25(37)33-20-8-5-16(6-9-20)23-13-32-27(31)26(34-23)18-7-10-21(22(30)12-18)28(38)35-24(14-36)17-3-2-4-19(29)11-17/h2-4,7,10-13,16,20,24,36H,5-6,8-9,14-15H2,1H3,(H2,31,32)(H,33,37)(H,35,38)/t16?,20?,24-/m1/s1
InChIKeyYXVUGBOQBWPZDE-XWKHCGOCSA-N
XLogP3.77
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045981) is 4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is COCC(=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-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is YXVUGBOQBWPZDE-XWKHCGOCSA-N. The full InChI is InChI=1S/C28H31ClFN5O4/c1-39-15-25(37)33-20-8-5-16(6-9-20)23-13-32-27(31)26(34-23)18-7-10-21(22(30)12-18)28(38)35-24(14-36)17-3-2-4-19(29)11-17/h2-4,7,10-13,16,20,24,36H,5-6,8-9,14-15H2,1H3,(H2,31,32)(H,33,37)(H,35,38)/t16?,20?,24-/m1/s1.
What are the key properties of 4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 556.04 g/mol, XLogP of 3.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[4-[(2-methoxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).