N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C33H34F6N6O3 — CID 159098762

IUPACN-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(N)cc(-c3ccc4c(N)n[nH]c4c3)c2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H34N6O.C4F6O2/c30-17-19-6-8-20(9-7-19)29(36)33-26(12-18-4-2-1-3-5-18)23-13-22(14-24(31)15-23)21-10-11-25-27(16-21)34-35-28(25)32;5-3(6,7)1(11)2(12)4(8,9)10/h1-5,10-11,13-16,19-20,26H,6-9,12,17,30-31H2,(H,33,36)(H3,32,34,35);
InChIKeyKCZUNMQYOJNWDV-UHFFFAOYSA-N
MW676.66 g/mol
LogP5.81
Rot. Bonds8

About N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159098762) has the molecular formula C33H34F6N6O3 and a molecular weight of 676.66 g/mol. Its IUPAC name is N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159098762
Molecular FormulaC33H34F6N6O3
Molecular Weight676.66 g/mol
Exact Mass676.26
IUPAC NameN-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(N)cc(-c3ccc4c(N)n[nH]c4c3)c2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H34N6O.C4F6O2/c30-17-19-6-8-20(9-7-19)29(36)33-26(12-18-4-2-1-3-5-18)23-13-22(14-24(31)15-23)21-10-11-25-27(16-21)34-35-28(25)32;5-3(6,7)1(11)2(12)4(8,9)10/h1-5,10-11,13-16,19-20,26H,6-9,12,17,30-31H2,(H,33,36)(H3,32,34,35);
InChIKeyKCZUNMQYOJNWDV-UHFFFAOYSA-N
XLogP5.81
TPSA169.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 25253020
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 86583041
N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 66674467
4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253636
4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118
2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid
CID 25254573
4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11677728
4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11655755
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118720985
4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253957
4-(aminomethyl)-N-[1-[4-(2-fluoro-4-pyridinyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11697735
N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 66674271

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159098762) is N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(N)cc(-c3ccc4c(N)n[nH]c4c3)c2)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is KCZUNMQYOJNWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O.C4F6O2/c30-17-19-6-8-20(9-7-19)29(36)33-26(12-18-4-2-1-3-5-18)23-13-22(14-24(31)15-23)21-10-11-25-27(16-21)34-35-28(25)32;5-3(6,7)1(11)2(12)4(8,9)10/h1-5,10-11,13-16,19-20,26H,6-9,12,17,30-31H2,(H,33,36)(H3,32,34,35);.
What are the key properties of N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 676.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159098762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).