1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C35H36FN7O — CID 137115972

IUPAC1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H36FN7O/c1-43(2)20-31(37)23-12-22(13-25(36)14-23)28-4-3-5-32-29(28)17-34(40-32)35-30-16-21(6-7-33(30)41-42-35)24-15-27(19-39-18-24)44-26-8-10-38-11-9-26/h3-7,12-19,26,31,38,40H,8-11,20,37H2,1-2H3,(H,41,42)
InChIKeyYKDUGYUGPADQAW-UHFFFAOYSA-N
MW589.72 g/mol
LogP6.27
Rot. Bonds8

About 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137115972) has the molecular formula C35H36FN7O and a molecular weight of 589.72 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137115972
Molecular FormulaC35H36FN7O
Molecular Weight589.72 g/mol
Exact Mass589.30
IUPAC Name1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H36FN7O/c1-43(2)20-31(37)23-12-22(13-25(36)14-23)28-4-3-5-32-29(28)17-34(40-32)35-30-16-21(6-7-33(30)41-42-35)24-15-27(19-39-18-24)44-26-8-10-38-11-9-26/h3-7,12-19,26,31,38,40H,8-11,20,37H2,1-2H3,(H,41,42)
InChIKeyYKDUGYUGPADQAW-UHFFFAOYSA-N
XLogP6.27
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137115972) is 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is YKDUGYUGPADQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O/c1-43(2)20-31(37)23-12-22(13-25(36)14-23)28-4-3-5-32-29(28)17-34(40-32)35-30-16-21(6-7-33(30)41-42-35)24-15-27(19-39-18-24)44-26-8-10-38-11-9-26/h3-7,12-19,26,31,38,40H,8-11,20,37H2,1-2H3,(H,41,42).
What are the key properties of 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 589.72 g/mol, XLogP of 6.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137115972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).