5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine

C54H42F2N12 — CID 137122341

IUPAC5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
SMILESCC/C(=N\c1cncc(-c2ccc(F)cc2)c1CC)c1[nH]nc2c(-c3cc(-c4cncc5[nH]c(-c6n[nH]c7ccc(-c8cncc(N(C)C)c8)cc67)nc45)ccc3F)cc(-c3cccnc3)cc12
InChIInChI=1S/C54H42F2N12/c1-5-38-43(30-9-13-36(55)14-10-30)26-59-28-48(38)61-46(6-2)52-42-22-34(33-8-7-17-57-23-33)21-40(50(42)65-66-52)39-20-32(11-15-45(39)56)44-27-60-29-49-51(44)63-54(62-49)53-41-19-31(12-16-47(41)64-67-53)35-18-37(68(3)4)25-58-24-35/h7-29H,5-6H2,1-4H3,(H,62,63)(H,64,67)(H,65,66)/b61-46+
InChIKeyFTIVOIFUTIIJLH-GEIWSMOESA-N
MW897.01 g/mol
LogP12.33
Rot. Bonds11

About 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine

5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 137122341) has the molecular formula C54H42F2N12 and a molecular weight of 897.01 g/mol. Its IUPAC name is 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

Compound Name5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
PubChem CID137122341
Molecular FormulaC54H42F2N12
Molecular Weight897.01 g/mol
Exact Mass896.36
IUPAC Name5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
SMILESCC/C(=N\c1cncc(-c2ccc(F)cc2)c1CC)c1[nH]nc2c(-c3cc(-c4cncc5[nH]c(-c6n[nH]c7ccc(-c8cncc(N(C)C)c8)cc67)nc45)ccc3F)cc(-c3cccnc3)cc12
InChIInChI=1S/C54H42F2N12/c1-5-38-43(30-9-13-36(55)14-10-30)26-59-28-48(38)61-46(6-2)52-42-22-34(33-8-7-17-57-23-33)21-40(50(42)65-66-52)39-20-32(11-15-45(39)56)44-27-60-29-49-51(44)63-54(62-49)53-41-19-31(12-16-47(41)64-67-53)35-18-37(68(3)4)25-58-24-35/h7-29H,5-6H2,1-4H3,(H,62,63)(H,64,67)(H,65,66)/b61-46+
InChIKeyFTIVOIFUTIIJLH-GEIWSMOESA-N
XLogP12.33
TPSA153.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.01
LogP ≤ 512.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine with MolForge

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Related Compounds

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Ag-24322
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7-Fluoro-4-(5-Methyl-3h-Imidazo[4,5-B]pyridin-6-Yl)-2,4-Dihydropyrazolo[4,3-B]indole
CID 73426341
4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine
CID 134372959
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[1-[1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11250445
N-[1-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11250446
N-[1-[1-[(3,5-difluorophenyl)methyl]imidazol-2-yl]-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11411030
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(2-phenylethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456201
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962
7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44187005

Frequently Asked Questions

What is the IUPAC name of 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?
The IUPAC name of 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine (CID 137122341) is 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine.
What is the SMILES notation for 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?
The canonical SMILES for 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine is CC/C(=N\c1cncc(-c2ccc(F)cc2)c1CC)c1[nH]nc2c(-c3cc(-c4cncc5[nH]c(-c6n[nH]c7ccc(-c8cncc(N(C)C)c8)cc67)nc45)ccc3F)cc(-c3cccnc3)cc12.
What is the InChIKey of 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?
The InChIKey is FTIVOIFUTIIJLH-GEIWSMOESA-N. The full InChI is InChI=1S/C54H42F2N12/c1-5-38-43(30-9-13-36(55)14-10-30)26-59-28-48(38)61-46(6-2)52-42-22-34(33-8-7-17-57-23-33)21-40(50(42)65-66-52)39-20-32(11-15-45(39)56)44-27-60-29-49-51(44)63-54(62-49)53-41-19-31(12-16-47(41)64-67-53)35-18-37(68(3)4)25-58-24-35/h7-29H,5-6H2,1-4H3,(H,62,63)(H,64,67)(H,65,66)/b61-46+.
What are the key properties of 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?
5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 897.01 g/mol, XLogP of 12.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[7-[3-[3-[C-ethyl-N-[4-ethyl-5-(4-fluorophenyl)-3-pyridinyl]carbonimidoyl]-5-pyridin-3-yl-2H-indazol-7-yl]-4-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 137122341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).