N-[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 137310728

IUPACN-[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)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C36H37FN6O/c1-43(2)14-13-39-27-16-24(15-26(37)19-27)30-9-6-10-33-31(30)20-35(40-33)36-32-18-23(11-12-34(32)41-42-36)25-17-29(22-38-21-25)44-28-7-4-3-5-8-28/h6,9-12,15-22,28,39-40H,3-5,7-8,13-14H2,1-2H3,(H,41,42)
InChIKeyWMCXVXKSFBJYFJ-UHFFFAOYSA-N
MW588.73 g/mol
LogP8.26
Rot. Bonds9

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

N-[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 137310728) has the molecular formula C36H37FN6O and a molecular weight of 588.73 g/mol. Its IUPAC name is N-[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 NameN-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137310728
Molecular FormulaC36H37FN6O
Molecular Weight588.73 g/mol
Exact Mass588.30
IUPAC NameN-[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)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C36H37FN6O/c1-43(2)14-13-39-27-16-24(15-26(37)19-27)30-9-6-10-33-31(30)20-35(40-33)36-32-18-23(11-12-34(32)41-42-36)25-17-29(22-38-21-25)44-28-7-4-3-5-8-28/h6,9-12,15-22,28,39-40H,3-5,7-8,13-14H2,1-2H3,(H,41,42)
InChIKeyWMCXVXKSFBJYFJ-UHFFFAOYSA-N
XLogP8.26
TPSA81.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[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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Frequently Asked Questions

What is the IUPAC name of N-[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 N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137310728) is N-[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 N-[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 N-[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)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[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 WMCXVXKSFBJYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O/c1-43(2)14-13-39-27-16-24(15-26(37)19-27)30-9-6-10-33-31(30)20-35(40-33)36-32-18-23(11-12-34(32)41-42-36)25-17-29(22-38-21-25)44-28-7-4-3-5-8-28/h6,9-12,15-22,28,39-40H,3-5,7-8,13-14H2,1-2H3,(H,41,42).
What are the key properties of N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[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 8.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 137310728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).