N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide

C30H26F3N5O2 — CID 117090500

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2cn(-c3ccc(Nc4ccc(C(F)(F)F)cc4)nn3)c3ccccc23)cc1
InChIInChI=1S/C30H26F3N5O2/c1-40-24-12-6-20(7-13-24)16-17-34-29(39)18-21-19-38(26-5-3-2-4-25(21)26)28-15-14-27(36-37-28)35-23-10-8-22(9-11-23)30(31,32)33/h2-15,19H,16-18H2,1H3,(H,34,39)(H,35,36)
InChIKeyYAKQRUCTKYYFJY-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.09
Rot. Bonds9

About N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide

N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide (PubChem CID 117090500) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide
PubChem CID117090500
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2cn(-c3ccc(Nc4ccc(C(F)(F)F)cc4)nn3)c3ccccc23)cc1
InChIInChI=1S/C30H26F3N5O2/c1-40-24-12-6-20(7-13-24)16-17-34-29(39)18-21-19-38(26-5-3-2-4-25(21)26)28-15-14-27(36-37-28)35-23-10-8-22(9-11-23)30(31,32)33/h2-15,19H,16-18H2,1H3,(H,34,39)(H,35,36)
InChIKeyYAKQRUCTKYYFJY-UHFFFAOYSA-N
XLogP6.09
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide (CID 117090500) is N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide is COc1ccc(CCNC(=O)Cc2cn(-c3ccc(Nc4ccc(C(F)(F)F)cc4)nn3)c3ccccc23)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide?
The InChIKey is YAKQRUCTKYYFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c1-40-24-12-6-20(7-13-24)16-17-34-29(39)18-21-19-38(26-5-3-2-4-25(21)26)28-15-14-27(36-37-28)35-23-10-8-22(9-11-23)30(31,32)33/h2-15,19H,16-18H2,1H3,(H,34,39)(H,35,36).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide?
N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide has a molecular weight of 545.57 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide is sourced from PubChem (CID 117090500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).