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

C27H29ClFN5O4 — CID 118045888

IUPAC4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(NC(=O)CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C27H29ClFN5O4/c28-18-3-1-2-16(10-18)23(13-35)34-27(38)20-9-6-17(11-21(20)29)25-26(30)31-12-22(33-25)15-4-7-19(8-5-15)32-24(37)14-36/h1-3,6,9-12,15,19,23,35-36H,4-5,7-8,13-14H2,(H2,30,31)(H,32,37)(H,34,38)/t15?,19?,23-/m1/s1
InChIKeySUCNGCMDLVHHCX-LHMWJSETSA-N
MW542.01 g/mol
LogP3.12
Rot. Bonds8

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

4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045888) has the molecular formula C27H29ClFN5O4 and a molecular weight of 542.01 g/mol. Its IUPAC name is 4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045888
Molecular FormulaC27H29ClFN5O4
Molecular Weight542.01 g/mol
Exact Mass541.19
IUPAC Name4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(NC(=O)CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C27H29ClFN5O4/c28-18-3-1-2-16(10-18)23(13-35)34-27(38)20-9-6-17(11-21(20)29)25-26(30)31-12-22(33-25)15-4-7-19(8-5-15)32-24(37)14-36/h1-3,6,9-12,15,19,23,35-36H,4-5,7-8,13-14H2,(H2,30,31)(H,32,37)(H,34,38)/t15?,19?,23-/m1/s1
InChIKeySUCNGCMDLVHHCX-LHMWJSETSA-N
XLogP3.12
TPSA150.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045888) is 4-[3-amino-6-[4-[(2-hydroxyacetyl)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-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(NC(=O)CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is SUCNGCMDLVHHCX-LHMWJSETSA-N. The full InChI is InChI=1S/C27H29ClFN5O4/c28-18-3-1-2-16(10-18)23(13-35)34-27(38)20-9-6-17(11-21(20)29)25-26(30)31-12-22(33-25)15-4-7-19(8-5-15)32-24(37)14-36/h1-3,6,9-12,15,19,23,35-36H,4-5,7-8,13-14H2,(H2,30,31)(H,32,37)(H,34,38)/t15?,19?,23-/m1/s1.
What are the key properties of 4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 542.01 g/mol, XLogP of 3.12, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[4-[(2-hydroxyacetyl)amino]cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).