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

C25H23F4IN4O3 — CID 118046001

IUPAC4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@@H]2CC[C@@H](O)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C25H23F4IN4O3/c26-15-5-14(6-16(30)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)27)22-23(31)32-10-19(33-22)13-2-4-21(36)25(28,29)9-13/h1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37)/t13-,20-,21-/m1/s1
InChIKeyAZZAKNYMXROWPK-OBVPDXSSSA-N
MW630.38 g/mol
LogP4.34
Rot. Bonds6

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

4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (PubChem CID 118046001) has the molecular formula C25H23F4IN4O3 and a molecular weight of 630.38 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
PubChem CID118046001
Molecular FormulaC25H23F4IN4O3
Molecular Weight630.38 g/mol
Exact Mass630.08
IUPAC Name4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc([C@@H]2CC[C@@H](O)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/C25H23F4IN4O3/c26-15-5-14(6-16(30)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)27)22-23(31)32-10-19(33-22)13-2-4-21(36)25(28,29)9-13/h1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37)/t13-,20-,21-/m1/s1
InChIKeyAZZAKNYMXROWPK-OBVPDXSSSA-N
XLogP4.34
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.38
LogP ≤ 54.34
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,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (CID 118046001) is 4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]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-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is Nc1ncc([C@@H]2CC[C@@H](O)C(F)(F)C2)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-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is AZZAKNYMXROWPK-OBVPDXSSSA-N. The full InChI is InChI=1S/C25H23F4IN4O3/c26-15-5-14(6-16(30)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)27)22-23(31)32-10-19(33-22)13-2-4-21(36)25(28,29)9-13/h1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37)/t13-,20-,21-/m1/s1.
What are the key properties of 4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 630.38 g/mol, XLogP of 4.34, 6 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,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118046001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).