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

C44H39N7O — CID 155166405

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

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide (PubChem CID 155166405) has the molecular formula C44H39N7O and a molecular weight of 681.84 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide
• PubChem CID: 155166405
• Molecular Formula: C44H39N7O
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.32
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide
• SMILES: CN(C)C[C@@H](NC(=O)c1nc2cc3c(-c4ccncc4)[nH]n(CC(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2n1)c1ccccc1
• InChI: 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)/t39-/m1/s1
• InChIKey: WSBALJYVEOLERO-LDLOPFEMSA-N
• XLogP: 8.04
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-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-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide (CID 155166405) is N-[(1S)-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-[(1S)-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-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide is CN(C)C[C@@H](NC(=O)c1nc2cc3c(-c4ccncc4)[nH]n(CC(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2n1)c1ccccc1.

What is the InChIKey of N-[(1S)-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-LDLOPFEMSA-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)/t39-/m1/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-(2,2,2-triphenylethyl)-2H-imidazo[4,5-f]indazole-6-carboxamide?

N-[(1S)-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-[(1S)-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 155166405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).