1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C36H37FN6O — CID 137115308

IUPAC1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C36H37FN6O/c1-43(2)21-32(38)24-13-23(14-26(37)15-24)29-9-6-10-33-30(29)18-35(40-33)36-31-17-22(11-12-34(31)41-42-36)25-16-28(20-39-19-25)44-27-7-4-3-5-8-27/h6,9-20,27,32,40H,3-5,7-8,21,38H2,1-2H3,(H,41,42)
InChIKeyRNLPOKFTKSAONY-UHFFFAOYSA-N
MW588.73 g/mol
LogP7.85
Rot. Bonds8

About 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137115308) has the molecular formula C36H37FN6O and a molecular weight of 588.73 g/mol. Its IUPAC name is 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137115308
Molecular FormulaC36H37FN6O
Molecular Weight588.73 g/mol
Exact Mass588.30
IUPAC Name1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C36H37FN6O/c1-43(2)21-32(38)24-13-23(14-26(37)15-24)29-9-6-10-33-30(29)18-35(40-33)36-31-17-22(11-12-34(31)41-42-36)25-16-28(20-39-19-25)44-27-7-4-3-5-8-27/h6,9-20,27,32,40H,3-5,7-8,21,38H2,1-2H3,(H,41,42)
InChIKeyRNLPOKFTKSAONY-UHFFFAOYSA-N
XLogP7.85
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

A-443654
CID 10172943
A-674563
CID 11314340
5-{5-[(2S)-2-amino-3-(3-iodophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16733025
3-Pyridin-4-YL-2,4-dihydro-indeno(1,2-.C.) pyrazole
CID 16122642
3-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propoxy]-5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridine
CID 11327794
3-[(2S)-2-amino-3-[(5-{1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 16040274
3-[(2S)-2-amino-3-[(5-{3-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-1H-indole
CID 23647380
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-chloro-1H-indazole
CID 23647431
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-1H-indazole
CID 10126464
5-{5-[(2S)-2-amino-3-(2-chlorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 10475646
5-{5-[(2S)-2-amino-3-(4-bromo-2-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731496
5-{5-[(2S)-2-amino-3-(4-bromo-3-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731497

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137115308) is 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is RNLPOKFTKSAONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O/c1-43(2)21-32(38)24-13-23(14-26(37)15-24)29-9-6-10-33-30(29)18-35(40-33)36-31-17-22(11-12-34(31)41-42-36)25-16-28(20-39-19-25)44-27-7-4-3-5-8-27/h6,9-20,27,32,40H,3-5,7-8,21,38H2,1-2H3,(H,41,42).
What are the key properties of 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 588.73 g/mol, XLogP of 7.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137115308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).