2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

C35H35FN6O2 — CID 137115407

IUPAC2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H35FN6O2/c1-42(2)12-13-43-27-15-23(14-25(36)18-27)29-4-3-5-32-30(29)19-34(39-32)35-31-17-22(6-7-33(31)40-41-35)24-16-28(21-38-20-24)44-26-8-10-37-11-9-26/h3-7,14-21,26,37,39H,8-13H2,1-2H3,(H,40,41)
InChIKeyUILMQCMSQXMLTH-UHFFFAOYSA-N
MW590.70 g/mol
LogP6.65
Rot. Bonds9

About 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137115407) has the molecular formula C35H35FN6O2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137115407
Molecular FormulaC35H35FN6O2
Molecular Weight590.70 g/mol
Exact Mass590.28
IUPAC Name2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H35FN6O2/c1-42(2)12-13-43-27-15-23(14-25(36)18-27)29-4-3-5-32-30(29)19-34(39-32)35-31-17-22(6-7-33(31)40-41-35)24-16-28(21-38-20-24)44-26-8-10-37-11-9-26/h3-7,14-21,26,37,39H,8-13H2,1-2H3,(H,40,41)
InChIKeyUILMQCMSQXMLTH-UHFFFAOYSA-N
XLogP6.65
TPSA91.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137115407) is 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is UILMQCMSQXMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O2/c1-42(2)12-13-43-27-15-23(14-25(36)18-27)29-4-3-5-32-30(29)19-34(39-32)35-31-17-22(6-7-33(31)40-41-35)24-16-28(21-38-20-24)44-26-8-10-37-11-9-26/h3-7,14-21,26,37,39H,8-13H2,1-2H3,(H,40,41).
What are the key properties of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 590.70 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137115407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).