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

C26H28F2IN5O2 — CID 118045539

IUPACN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
SMILESCOC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cc(F)cc(I)c4)c(F)c3)n2)CC1
InChIInChI=1S/C26H28F2IN5O2/c1-36-19-5-2-14(3-6-19)23-13-32-25(31)24(33-23)15-4-7-20(21(28)10-15)26(35)34-22(12-30)16-8-17(27)11-18(29)9-16/h4,7-11,13-14,19,22H,2-3,5-6,12,30H2,1H3,(H2,31,32)(H,34,35)/t14?,19?,22-/m1/s1
InChIKeyWODFPWIPBTYABA-OKCQUZPMSA-N
MW607.44 g/mol
LogP4.71
Rot. Bonds7

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

N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 118045539) has the molecular formula C26H28F2IN5O2 and a molecular weight of 607.44 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
PubChem CID118045539
Molecular FormulaC26H28F2IN5O2
Molecular Weight607.44 g/mol
Exact Mass607.13
IUPAC NameN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
SMILESCOC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cc(F)cc(I)c4)c(F)c3)n2)CC1
InChIInChI=1S/C26H28F2IN5O2/c1-36-19-5-2-14(3-6-19)23-13-32-25(31)24(33-23)15-4-7-20(21(28)10-15)26(35)34-22(12-30)16-8-17(27)11-18(29)9-16/h4,7-11,13-14,19,22H,2-3,5-6,12,30H2,1H3,(H2,31,32)(H,34,35)/t14?,19?,22-/m1/s1
InChIKeyWODFPWIPBTYABA-OKCQUZPMSA-N
XLogP4.71
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.44
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide (CID 118045539) is N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)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-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide is COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cc(F)cc(I)c4)c(F)c3)n2)CC1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The InChIKey is WODFPWIPBTYABA-OKCQUZPMSA-N. The full InChI is InChI=1S/C26H28F2IN5O2/c1-36-19-5-2-14(3-6-19)23-13-32-25(31)24(33-23)15-4-7-20(21(28)10-15)26(35)34-22(12-30)16-8-17(27)11-18(29)9-16/h4,7-11,13-14,19,22H,2-3,5-6,12,30H2,1H3,(H2,31,32)(H,34,35)/t14?,19?,22-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 607.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 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-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 118045539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).