4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C24H22BrF2N5O4 — CID 118046146

IUPAC4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C(=O)N2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C24H22BrF2N5O4/c25-15-7-14(8-16(26)10-15)20(12-33)31-23(34)17-2-1-13(9-18(17)27)21-22(28)29-11-19(30-21)24(35)32-3-5-36-6-4-32/h1-2,7-11,20,33H,3-6,12H2,(H2,28,29)(H,31,34)/t20-/m1/s1
InChIKeyKXWFJOQNUULMFA-HXUWFJFHSA-N
MW562.37 g/mol
LogP2.70
Rot. Bonds6

About 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118046146) has the molecular formula C24H22BrF2N5O4 and a molecular weight of 562.37 g/mol. Its IUPAC name is 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118046146
Molecular FormulaC24H22BrF2N5O4
Molecular Weight562.37 g/mol
Exact Mass561.08
IUPAC Name4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C(=O)N2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C24H22BrF2N5O4/c25-15-7-14(8-16(26)10-15)20(12-33)31-23(34)17-2-1-13(9-18(17)27)21-22(28)29-11-19(30-21)24(35)32-3-5-36-6-4-32/h1-2,7-11,20,33H,3-6,12H2,(H2,28,29)(H,31,34)/t20-/m1/s1
InChIKeyKXWFJOQNUULMFA-HXUWFJFHSA-N
XLogP2.70
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118046146) is 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C(=O)N2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is KXWFJOQNUULMFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22BrF2N5O4/c25-15-7-14(8-16(26)10-15)20(12-33)31-23(34)17-2-1-13(9-18(17)27)21-22(28)29-11-19(30-21)24(35)32-3-5-36-6-4-32/h1-2,7-11,20,33H,3-6,12H2,(H2,28,29)(H,31,34)/t20-/m1/s1.
What are the key properties of 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 562.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118046146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).