4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate

C45H50ClF2N7O6 — CID 118049803

IUPAC4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(CO)CC3)cnc2N)cc1F.Nc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C26H28ClFN4O3.C19H22FN3O3/c27-19-3-1-2-17(10-19)23(14-34)32-26(35)20-9-8-18(11-21(20)28)24-25(29)30-12-22(31-24)16-6-4-15(13-33)5-7-16;1-26-19(25)14-7-6-13(8-15(14)20)17-18(21)22-9-16(23-17)12-4-2-11(10-24)3-5-12/h1-3,8-12,15-16,23,33-34H,4-7,13-14H2,(H2,29,30)(H,32,35);6-9,11-12,24H,2-5,10H2,1H3,(H2,21,22)/t15?,16?,23-;/m1./s1
InChIKeyMJTLVRRRIJZMEW-ZKOZFHEJSA-N
MW858.39 g/mol
LogP7.17
Rot. Bonds11

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

4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118049803) has the molecular formula C45H50ClF2N7O6 and a molecular weight of 858.39 g/mol. Its IUPAC name is 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118049803
Molecular FormulaC45H50ClF2N7O6
Molecular Weight858.39 g/mol
Exact Mass857.35
IUPAC Name4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3CCC(CO)CC3)cnc2N)cc1F.Nc1ncc(C2CCC(CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C26H28ClFN4O3.C19H22FN3O3/c27-19-3-1-2-17(10-19)23(14-34)32-26(35)20-9-8-18(11-21(20)28)24-25(29)30-12-22(31-24)16-6-4-15(13-33)5-7-16;1-26-19(25)14-7-6-13(8-15(14)20)17-18(21)22-9-16(23-17)12-4-2-11(10-24)3-5-12/h1-3,8-12,15-16,23,33-34H,4-7,13-14H2,(H2,29,30)(H,32,35);6-9,11-12,24H,2-5,10H2,1H3,(H2,21,22)/t15?,16?,23-;/m1./s1
InChIKeyMJTLVRRRIJZMEW-ZKOZFHEJSA-N
XLogP7.17
TPSA219.69 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500858.39
LogP ≤ 57.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate (CID 118049803) is 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(C3CCC(CO)CC3)cnc2N)cc1F.Nc1ncc(C2CCC(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-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is MJTLVRRRIJZMEW-ZKOZFHEJSA-N. The full InChI is InChI=1S/C26H28ClFN4O3.C19H22FN3O3/c27-19-3-1-2-17(10-19)23(14-34)32-26(35)20-9-8-18(11-21(20)28)24-25(29)30-12-22(31-24)16-6-4-15(13-33)5-7-16;1-26-19(25)14-7-6-13(8-15(14)20)17-18(21)22-9-16(23-17)12-4-2-11(10-24)3-5-12/h1-3,8-12,15-16,23,33-34H,4-7,13-14H2,(H2,29,30)(H,32,35);6-9,11-12,24H,2-5,10H2,1H3,(H2,21,22)/t15?,16?,23-;/m1./s1.
What are the key properties of 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate?
4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 858.39 g/mol, XLogP of 7.17, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;methyl 4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118049803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).