4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C24H23ClF2N4O3 — CID 118045612

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C24H23ClF2N4O3/c25-17-9-14(2-4-18(17)26)21(12-32)31-24(33)16-3-1-15(10-19(16)27)22-23(28)29-11-20(30-22)13-5-7-34-8-6-13/h1-4,9-11,13,21,32H,5-8,12H2,(H2,28,29)(H,31,33)/t21-/m1/s1
InChIKeyOSCGAMFFBNGZBU-OAQYLSRUSA-N
MW488.92 g/mol
LogP4.01
Rot. Bonds6

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045612) has the molecular formula C24H23ClF2N4O3 and a molecular weight of 488.92 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045612
Molecular FormulaC24H23ClF2N4O3
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C24H23ClF2N4O3/c25-17-9-14(2-4-18(17)26)21(12-32)31-24(33)16-3-1-15(10-19(16)27)22-23(28)29-11-20(30-22)13-5-7-34-8-6-13/h1-4,9-11,13,21,32H,5-8,12H2,(H2,28,29)(H,31,33)/t21-/m1/s1
InChIKeyOSCGAMFFBNGZBU-OAQYLSRUSA-N
XLogP4.01
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045612) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is OSCGAMFFBNGZBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3/c25-17-9-14(2-4-18(17)26)21(12-32)31-24(33)16-3-1-15(10-19(16)27)22-23(28)29-11-20(30-22)13-5-7-34-8-6-13/h1-4,9-11,13,21,32H,5-8,12H2,(H2,28,29)(H,31,33)/t21-/m1/s1.
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 488.92 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).