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

C25H26ClFN4O3 — CID 118045331

IUPAC4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCCC(O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H26ClFN4O3/c26-17-5-1-3-14(9-17)22(13-32)31-25(34)19-8-7-16(11-20(19)27)23-24(28)29-12-21(30-23)15-4-2-6-18(33)10-15/h1,3,5,7-9,11-12,15,18,22,32-33H,2,4,6,10,13H2,(H2,28,29)(H,31,34)/t15?,18?,22-/m1/s1
InChIKeyLWSRMGOCEWXJAT-IVMBPFOVSA-N
MW484.96 g/mol
LogP4.00
Rot. Bonds6

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

4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045331) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045331
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCCC(O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H26ClFN4O3/c26-17-5-1-3-14(9-17)22(13-32)31-25(34)19-8-7-16(11-20(19)27)23-24(28)29-12-21(30-23)15-4-2-6-18(33)10-15/h1,3,5,7-9,11-12,15,18,22,32-33H,2,4,6,10,13H2,(H2,28,29)(H,31,34)/t15?,18?,22-/m1/s1
InChIKeyLWSRMGOCEWXJAT-IVMBPFOVSA-N
XLogP4.00
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045331) is 4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCCC(O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is LWSRMGOCEWXJAT-IVMBPFOVSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c26-17-5-1-3-14(9-17)22(13-32)31-25(34)19-8-7-16(11-20(19)27)23-24(28)29-12-21(30-23)15-4-2-6-18(33)10-15/h1,3,5,7-9,11-12,15,18,22,32-33H,2,4,6,10,13H2,(H2,28,29)(H,31,34)/t15?,18?,22-/m1/s1.
What are the key properties of 4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 484.96 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).