5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine

C29H34F3N7O — CID 163551750

IUPAC5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine
SMILESC=CCC(CCC)Oc1nnc(-c2cc(NC(=C)c3cnnc(C(F)(F)F)c3)cnc2C)cc1N1CCCCC1
InChIInChI=1S/C29H34F3N7O/c1-5-10-23(11-6-2)40-28-26(39-12-8-7-9-13-39)16-25(36-38-28)24-15-22(18-33-20(24)4)35-19(3)21-14-27(29(30,31)32)37-34-17-21/h5,14-18,23,35H,1,3,6-13H2,2,4H3
InChIKeyFJQYVYCBKFCIQS-UHFFFAOYSA-N
MW553.63 g/mol
LogP6.85
Rot. Bonds11

About 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine

5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine (PubChem CID 163551750) has the molecular formula C29H34F3N7O and a molecular weight of 553.63 g/mol. Its IUPAC name is 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine
PubChem CID163551750
Molecular FormulaC29H34F3N7O
Molecular Weight553.63 g/mol
Exact Mass553.28
IUPAC Name5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine
SMILESC=CCC(CCC)Oc1nnc(-c2cc(NC(=C)c3cnnc(C(F)(F)F)c3)cnc2C)cc1N1CCCCC1
InChIInChI=1S/C29H34F3N7O/c1-5-10-23(11-6-2)40-28-26(39-12-8-7-9-13-39)16-25(36-38-28)24-15-22(18-33-20(24)4)35-19(3)21-14-27(29(30,31)32)37-34-17-21/h5,14-18,23,35H,1,3,6-13H2,2,4H3
InChIKeyFJQYVYCBKFCIQS-UHFFFAOYSA-N
XLogP6.85
TPSA88.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine?
The IUPAC name of 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine (CID 163551750) is 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine.
What is the SMILES notation for 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine?
The canonical SMILES for 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine is C=CCC(CCC)Oc1nnc(-c2cc(NC(=C)c3cnnc(C(F)(F)F)c3)cnc2C)cc1N1CCCCC1.
What is the InChIKey of 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine?
The InChIKey is FJQYVYCBKFCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O/c1-5-10-23(11-6-2)40-28-26(39-12-8-7-9-13-39)16-25(36-38-28)24-15-22(18-33-20(24)4)35-19(3)21-14-27(29(30,31)32)37-34-17-21/h5,14-18,23,35H,1,3,6-13H2,2,4H3.
What are the key properties of 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine?
5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine has a molecular weight of 553.63 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-hept-1-en-4-yloxy-5-piperidin-1-ylpyridazin-3-yl)-6-methyl-N-[1-[6-(trifluoromethyl)pyridazin-4-yl]ethenyl]pyridin-3-amine is sourced from PubChem (CID 163551750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).