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

C25H25F3IN5O2 — CID 91755043

IUPAC4-[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
SMILESNC[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/C25H25F3IN5O2/c26-15-5-14(6-16(29)9-15)20(10-30)34-25(36)17-3-1-13(8-18(17)27)23-24(31)32-11-21(33-23)12-2-4-22(35)19(28)7-12/h1,3,5-6,8-9,11-12,19-20,22,35H,2,4,7,10,30H2,(H2,31,32)(H,34,36)/t12-,19-,20-,22-/m1/s1
InChIKeyFNPAUBUDJRCBPC-UZWLDWCWSA-N
MW611.41 g/mol
LogP4.00
Rot. Bonds6

About 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

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 (PubChem CID 91755043) has the molecular formula C25H25F3IN5O2 and a molecular weight of 611.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID91755043
Molecular FormulaC25H25F3IN5O2
Molecular Weight611.41 g/mol
Exact Mass611.10
IUPAC Name4-[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
SMILESNC[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/C25H25F3IN5O2/c26-15-5-14(6-16(29)9-15)20(10-30)34-25(36)17-3-1-13(8-18(17)27)23-24(31)32-11-21(33-23)12-2-4-22(35)19(28)7-12/h1,3,5-6,8-9,11-12,19-20,22,35H,2,4,7,10,30H2,(H2,31,32)(H,34,36)/t12-,19-,20-,22-/m1/s1
InChIKeyFNPAUBUDJRCBPC-UZWLDWCWSA-N
XLogP4.00
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.41
LogP ≤ 54.00
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]-N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC[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]-N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide?
The InChIKey is FNPAUBUDJRCBPC-UZWLDWCWSA-N. The full InChI is InChI=1S/C25H25F3IN5O2/c26-15-5-14(6-16(29)9-15)20(10-30)34-25(36)17-3-1-13(8-18(17)27)23-24(31)32-11-21(33-23)12-2-4-22(35)19(28)7-12/h1,3,5-6,8-9,11-12,19-20,22,35H,2,4,7,10,30H2,(H2,31,32)(H,34,36)/t12-,19-,20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 611.41 g/mol, XLogP of 4.00, 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,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 91755043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).