N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide

C44H38N6O — CID 154616368

IUPACN-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide
SMILESCC(C)c1cccc(C(C)NC(=O)c2nc3cc4c(-c5ccncc5)[nH]n(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4cc3n2)c1
InChIInChI=1S/C44H38N6O/c1-29(2)32-14-13-15-33(26-32)30(3)46-43(51)42-47-38-27-37-40(28-39(38)48-42)50(49-41(37)31-22-24-45-25-23-31)44(34-16-7-4-8-17-34,35-18-9-5-10-19-35)36-20-11-6-12-21-36/h4-30,49H,1-3H3,(H,46,51)
InChIKeyUNDYUAACCVCBAQ-UHFFFAOYSA-N
MW666.83 g/mol
LogP9.43
Rot. Bonds9

About N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide

N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide (PubChem CID 154616368) has the molecular formula C44H38N6O and a molecular weight of 666.83 g/mol. Its IUPAC name is N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide.

Molecular Properties

Compound NameN-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide
PubChem CID154616368
Molecular FormulaC44H38N6O
Molecular Weight666.83 g/mol
Exact Mass666.31
IUPAC NameN-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide
SMILESCC(C)c1cccc(C(C)NC(=O)c2nc3cc4c(-c5ccncc5)[nH]n(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4cc3n2)c1
InChIInChI=1S/C44H38N6O/c1-29(2)32-14-13-15-33(26-32)30(3)46-43(51)42-47-38-27-37-40(28-39(38)48-42)50(49-41(37)31-22-24-45-25-23-31)44(34-16-7-4-8-17-34,35-18-9-5-10-19-35)36-20-11-6-12-21-36/h4-30,49H,1-3H3,(H,46,51)
InChIKeyUNDYUAACCVCBAQ-UHFFFAOYSA-N
XLogP9.43
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-[2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide
CID 155166406
N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616338
N-[1-(4-aminophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616337
N-(3,3-dimethylbutan-2-yl)-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616331
N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138573198
3-pyridin-4-yl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138573612
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
1-methyl-N-(1-phenylethyl)-4-pyridin-4-ylpyrrole-2-carboxamide
CID 71841032
5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 46274669
1-(4-methyl-3-oxo-1-trityl-2H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1R)-1-phenylethyl]urea
CID 118272012

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide?
The IUPAC name of N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide (CID 154616368) is N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide.
What is the SMILES notation for N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide?
The canonical SMILES for N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide is CC(C)c1cccc(C(C)NC(=O)c2nc3cc4c(-c5ccncc5)[nH]n(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4cc3n2)c1.
What is the InChIKey of N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide?
The InChIKey is UNDYUAACCVCBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N6O/c1-29(2)32-14-13-15-33(26-32)30(3)46-43(51)42-47-38-27-37-40(28-39(38)48-42)50(49-41(37)31-22-24-45-25-23-31)44(34-16-7-4-8-17-34,35-18-9-5-10-19-35)36-20-11-6-12-21-36/h4-30,49H,1-3H3,(H,46,51).
What are the key properties of N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide?
N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide has a molecular weight of 666.83 g/mol, XLogP of 9.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide is sourced from PubChem (CID 154616368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).