N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide

C44H38N6O — CID 160608826

IUPACN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide
SMILESCN(C)C[C@@H](NC(=O)C1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1)c1ccccc1
InChIInChI=1S/C44H38N6O/c1-49(2)30-40(31-15-7-3-8-16-31)47-43(51)39-27-33-28-41-37(29-38(33)46-39)42(32-23-25-45-26-24-32)48-50(41)44(34-17-9-4-10-18-34,35-19-11-5-12-20-35)36-21-13-6-14-22-36/h3-26,28-29,40H,27,30H2,1-2H3,(H,47,51)/t40-/m1/s1
InChIKeyDIAVFPUJTZGWCX-RRHRGVEJSA-N
MW666.83 g/mol
LogP7.99
Rot. Bonds10

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide (PubChem CID 160608826) has the molecular formula C44H38N6O and a molecular weight of 666.83 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide
PubChem CID160608826
Molecular FormulaC44H38N6O
Molecular Weight666.83 g/mol
Exact Mass666.31
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide
SMILESCN(C)C[C@@H](NC(=O)C1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1)c1ccccc1
InChIInChI=1S/C44H38N6O/c1-49(2)30-40(31-15-7-3-8-16-31)47-43(51)39-27-33-28-41-37(29-38(33)46-39)42(32-23-25-45-26-24-32)48-50(41)44(34-17-9-4-10-18-34,35-19-11-5-12-20-35)36-21-13-6-14-22-36/h3-26,28-29,40H,27,30H2,1-2H3,(H,47,51)/t40-/m1/s1
InChIKeyDIAVFPUJTZGWCX-RRHRGVEJSA-N
XLogP7.99
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide?
The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide (CID 160608826) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide is CN(C)C[C@@H](NC(=O)C1=Nc2cc3c(-c4ccncc4)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2C1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide?
The InChIKey is DIAVFPUJTZGWCX-RRHRGVEJSA-N. The full InChI is InChI=1S/C44H38N6O/c1-49(2)30-40(31-15-7-3-8-16-31)47-43(51)39-27-33-28-41-37(29-38(33)46-39)42(32-23-25-45-26-24-32)48-50(41)44(34-17-9-4-10-18-34,35-19-11-5-12-20-35)36-21-13-6-14-22-36/h3-26,28-29,40H,27,30H2,1-2H3,(H,47,51)/t40-/m1/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide?
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-pyridin-4-yl-1-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide has a molecular weight of 666.83 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 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-trityl-7H-pyrrolo[2,3-f]indazole-6-carboxamide is sourced from PubChem (CID 160608826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).