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

C25H26F2IN5O2 — CID 118045785

IUPACN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1
InChIInChI=1S/C25H26F2IN5O2/c26-16-7-15(8-17(28)10-16)21(11-29)33-25(35)19-6-3-14(9-20(19)27)23-24(30)31-12-22(32-23)13-1-4-18(34)5-2-13/h3,6-10,12-13,18,21,34H,1-2,4-5,11,29H2,(H2,30,31)(H,33,35)/t13?,18?,21-/m1/s1
InChIKeyUSPKJMTUBAGZIL-ACQXTSFDSA-N
MW593.42 g/mol
LogP4.06
Rot. Bonds6

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

N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 118045785) has the molecular formula C25H26F2IN5O2 and a molecular weight of 593.42 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
PubChem CID118045785
Molecular FormulaC25H26F2IN5O2
Molecular Weight593.42 g/mol
Exact Mass593.11
IUPAC NameN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1
InChIInChI=1S/C25H26F2IN5O2/c26-16-7-15(8-17(28)10-16)21(11-29)33-25(35)19-6-3-14(9-20(19)27)23-24(30)31-12-22(32-23)13-1-4-18(34)5-2-13/h3,6-10,12-13,18,21,34H,1-2,4-5,11,29H2,(H2,30,31)(H,33,35)/t13?,18?,21-/m1/s1
InChIKeyUSPKJMTUBAGZIL-ACQXTSFDSA-N
XLogP4.06
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.42
LogP ≤ 54.06
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 N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide (CID 118045785) is N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide is NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The InChIKey is USPKJMTUBAGZIL-ACQXTSFDSA-N. The full InChI is InChI=1S/C25H26F2IN5O2/c26-16-7-15(8-17(28)10-16)21(11-29)33-25(35)19-6-3-14(9-20(19)27)23-24(30)31-12-22(32-23)13-1-4-18(34)5-2-13/h3,6-10,12-13,18,21,34H,1-2,4-5,11,29H2,(H2,30,31)(H,33,35)/t13?,18?,21-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 593.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 118045785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).