4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide

C25H25ClF2N4O3 — CID 118045505

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CCl)c2)c(F)c1
InChIInChI=1S/C25H25ClF2N4O3/c26-11-14-7-17(9-18(27)8-14)22(13-33)32-25(34)19-2-1-16(10-20(19)28)23-24(29)30-12-21(31-23)15-3-5-35-6-4-15/h1-2,7-10,12,15,22,33H,3-6,11,13H2,(H2,29,30)(H,32,34)/t22-/m1/s1
InChIKeyRPQUXUYDYMJHTO-JOCHJYFZSA-N
MW502.95 g/mol
LogP4.10
Rot. Bonds7

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

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045505) has the molecular formula C25H25ClF2N4O3 and a molecular weight of 502.95 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045505
Molecular FormulaC25H25ClF2N4O3
Molecular Weight502.95 g/mol
Exact Mass502.16
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CCl)c2)c(F)c1
InChIInChI=1S/C25H25ClF2N4O3/c26-11-14-7-17(9-18(27)8-14)22(13-33)32-25(34)19-2-1-16(10-20(19)28)23-24(29)30-12-21(31-23)15-3-5-35-6-4-15/h1-2,7-10,12,15,22,33H,3-6,11,13H2,(H2,29,30)(H,32,34)/t22-/m1/s1
InChIKeyRPQUXUYDYMJHTO-JOCHJYFZSA-N
XLogP4.10
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118045505) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-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-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CCl)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is RPQUXUYDYMJHTO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25ClF2N4O3/c26-11-14-7-17(9-18(27)8-14)22(13-33)32-25(34)19-2-1-16(10-20(19)28)23-24(29)30-12-21(31-23)15-3-5-35-6-4-15/h1-2,7-10,12,15,22,33H,3-6,11,13H2,(H2,29,30)(H,32,34)/t22-/m1/s1.
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 502.95 g/mol, XLogP of 4.10, 7 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-(chloromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).