N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide

C44H39N7O — CID 155166406

IUPACN-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide
SMILESCN(C)CC(NC(=O)c1nc2cc3c(-c4ccncc4)[nH]n(CC(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2n1)c1ccccc1
InChIInChI=1S/C44H39N7O/c1-50(2)29-39(31-15-7-3-8-16-31)48-43(52)42-46-37-27-36-40(28-38(37)47-42)51(49-41(36)32-23-25-45-26-24-32)30-44(33-17-9-4-10-18-33,34-19-11-5-12-20-34)35-21-13-6-14-22-35/h3-28,39,49H,29-30H2,1-2H3,(H,48,52)
InChIKeyWSBALJYVEOLERO-UHFFFAOYSA-N
MW681.84 g/mol
LogP8.04
Rot. Bonds11

About N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide

N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide (PubChem CID 155166406) has the molecular formula C44H39N7O and a molecular weight of 681.84 g/mol. Its IUPAC name is N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide
PubChem CID155166406
Molecular FormulaC44H39N7O
Molecular Weight681.84 g/mol
Exact Mass681.32
IUPAC NameN-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide
SMILESCN(C)CC(NC(=O)c1nc2cc3c(-c4ccncc4)[nH]n(CC(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2n1)c1ccccc1
InChIInChI=1S/C44H39N7O/c1-50(2)29-39(31-15-7-3-8-16-31)48-43(52)42-46-37-27-36-40(28-38(37)47-42)51(49-41(36)32-23-25-45-26-24-32)30-44(33-17-9-4-10-18-33,34-19-11-5-12-20-34)35-21-13-6-14-22-35/h3-28,39,49H,29-30H2,1-2H3,(H,48,52)
InChIKeyWSBALJYVEOLERO-UHFFFAOYSA-N
XLogP8.04
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide
CID 155166405
N-[(2R)-1-phenylpropan-2-yl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide
CID 155166324
N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide
CID 154616368
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide
CID 160608826
N-(3-hydroxy-1-phenylpropyl)-3-pyridin-4-yl-2H-imidazo[4,5-f]indazole-1-carboxamide
CID 155068395
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138559774
N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138573198
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-pyrazol-1-ylbenzamide
CID 8938307
N-[2-(dimethylamino)-1-phenylethyl]-2-imidazol-1-ylpyridine-4-carboxamide
CID 51089973
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-2-imidazol-1-ylpyridine-4-carboxamide
CID 94815477
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-2-imidazol-1-ylpyridine-4-carboxamide
CID 94815476
N-[2-(dimethylamino)-1-phenylethyl]-3-methylthiophene-2-carboxamide
CID 86909665

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide (CID 155166406) is N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide is CN(C)CC(NC(=O)c1nc2cc3c(-c4ccncc4)[nH]n(CC(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2n1)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide?
The InChIKey is WSBALJYVEOLERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N7O/c1-50(2)29-39(31-15-7-3-8-16-31)48-43(52)42-46-37-27-36-40(28-38(37)47-42)51(49-41(36)32-23-25-45-26-24-32)30-44(33-17-9-4-10-18-33,34-19-11-5-12-20-34)35-21-13-6-14-22-35/h3-28,39,49H,29-30H2,1-2H3,(H,48,52).
What are the key properties of N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide?
N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide has a molecular weight of 681.84 g/mol, XLogP of 8.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide is sourced from PubChem (CID 155166406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).