N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C28H31F4N7O3 — CID 118721009

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(F)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16?,17?,21-;/m0./s1
InChIKeyIWZOTNVKWURQGU-JNUNWKIYSA-N
MW589.59 g/mol
LogP4.47
Rot. Bonds7

About N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118721009) has the molecular formula C28H31F4N7O3 and a molecular weight of 589.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118721009
Molecular FormulaC28H31F4N7O3
Molecular Weight589.59 g/mol
Exact Mass589.24
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(F)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16?,17?,21-;/m0./s1
InChIKeyIWZOTNVKWURQGU-JNUNWKIYSA-N
XLogP4.47
TPSA175.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 118721009) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(F)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IWZOTNVKWURQGU-JNUNWKIYSA-N. The full InChI is InChI=1S/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16?,17?,21-;/m0./s1.
What are the key properties of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118721009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).