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

C25H26BrFN4O3 — CID 118045359

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C25H26BrFN4O3/c26-17-3-1-2-15(10-17)22(13-32)31-25(34)19-9-6-16(11-20(19)27)23-24(28)29-12-21(30-23)14-4-7-18(33)8-5-14/h1-3,6,9-12,14,18,22,32-33H,4-5,7-8,13H2,(H2,28,29)(H,31,34)/t14?,18?,22-/m1/s1
InChIKeyMRDZCZCNDXGTKT-RMKQUTBESA-N
MW529.41 g/mol
LogP4.11
Rot. Bonds6

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

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045359) has the molecular formula C25H26BrFN4O3 and a molecular weight of 529.41 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045359
Molecular FormulaC25H26BrFN4O3
Molecular Weight529.41 g/mol
Exact Mass528.12
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C25H26BrFN4O3/c26-17-3-1-2-15(10-17)22(13-32)31-25(34)19-9-6-16(11-20(19)27)23-24(28)29-12-21(30-23)14-4-7-18(33)8-5-14/h1-3,6,9-12,14,18,22,32-33H,4-5,7-8,13H2,(H2,28,29)(H,31,34)/t14?,18?,22-/m1/s1
InChIKeyMRDZCZCNDXGTKT-RMKQUTBESA-N
XLogP4.11
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 54.11
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-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045359) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Br)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is MRDZCZCNDXGTKT-RMKQUTBESA-N. The full InChI is InChI=1S/C25H26BrFN4O3/c26-17-3-1-2-15(10-17)22(13-32)31-25(34)19-9-6-16(11-20(19)27)23-24(28)29-12-21(30-23)14-4-7-18(33)8-5-14/h1-3,6,9-12,14,18,22,32-33H,4-5,7-8,13H2,(H2,28,29)(H,31,34)/t14?,18?,22-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 529.41 g/mol, XLogP of 4.11, 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-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).