4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

C24H23F2IN4O3 — CID 159409085

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C24H23F2IN4O3/c25-16-7-15(8-17(27)10-16)21(12-32)31-24(33)18-2-1-14(9-19(18)26)22-23(28)29-11-20(30-22)13-3-5-34-6-4-13/h1-2,7-11,13,21,32H,3-6,12H2,(H2,28,29)(H,31,33)/t21-/m1/s1
InChIKeyREFQKVBDAPNPDD-OAQYLSRUSA-N
MW580.37 g/mol
LogP3.97
Rot. Bonds6

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (PubChem CID 159409085) has the molecular formula C24H23F2IN4O3 and a molecular weight of 580.37 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
PubChem CID159409085
Molecular FormulaC24H23F2IN4O3
Molecular Weight580.37 g/mol
Exact Mass580.08
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C24H23F2IN4O3/c25-16-7-15(8-17(27)10-16)21(12-32)31-24(33)18-2-1-14(9-19(18)26)22-23(28)29-11-20(30-22)13-3-5-34-6-4-13/h1-2,7-11,13,21,32H,3-6,12H2,(H2,28,29)(H,31,33)/t21-/m1/s1
InChIKeyREFQKVBDAPNPDD-OAQYLSRUSA-N
XLogP3.97
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.37
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Rineterkib
CID 118045847
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 71712053
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 71712056
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-morpholino-methanone
CID 72711191
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 89761521
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 89761563
4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide
CID 91755043
4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045216
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 118045223
N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045227
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045238

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (CID 159409085) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is REFQKVBDAPNPDD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23F2IN4O3/c25-16-7-15(8-17(27)10-16)21(12-32)31-24(33)18-2-1-14(9-19(18)26)22-23(28)29-11-20(30-22)13-3-5-34-6-4-13/h1-2,7-11,13,21,32H,3-6,12H2,(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]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 580.37 g/mol, XLogP of 3.97, 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]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 159409085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).