4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide

C26H27F3IN5O2 — CID 118045445

IUPAC4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1
InChIInChI=1S/C26H27F3IN5O2/c1-32-11-21(15-6-16(27)10-17(30)7-15)35-26(37)18-4-2-14(9-19(18)28)24-25(31)33-12-22(34-24)13-3-5-23(36)20(29)8-13/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37)/t13-,20-,21-,23-/m1/s1
InChIKeyLWXUIBDGJPDETH-XBWNDRIYSA-N
MW625.43 g/mol
LogP4.27
Rot. Bonds7

About 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide

4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide (PubChem CID 118045445) has the molecular formula C26H27F3IN5O2 and a molecular weight of 625.43 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide
PubChem CID118045445
Molecular FormulaC26H27F3IN5O2
Molecular Weight625.43 g/mol
Exact Mass625.12
IUPAC Name4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1
InChIInChI=1S/C26H27F3IN5O2/c1-32-11-21(15-6-16(27)10-17(30)7-15)35-26(37)18-4-2-14(9-19(18)28)24-25(31)33-12-22(34-24)13-3-5-23(36)20(29)8-13/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37)/t13-,20-,21-,23-/m1/s1
InChIKeyLWXUIBDGJPDETH-XBWNDRIYSA-N
XLogP4.27
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.43
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide (CID 118045445) is 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide is CNC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(I)c1.
What is the InChIKey of 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide?
The InChIKey is LWXUIBDGJPDETH-XBWNDRIYSA-N. The full InChI is InChI=1S/C26H27F3IN5O2/c1-32-11-21(15-6-16(27)10-17(30)7-15)35-26(37)18-4-2-14(9-19(18)28)24-25(31)33-12-22(34-24)13-3-5-23(36)20(29)8-13/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37)/t13-,20-,21-,23-/m1/s1.
What are the key properties of 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide?
4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide has a molecular weight of 625.43 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 118045445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).