3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate

C29H20F7N5O3 — CID 50996637

IUPAC3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESO=C(OCCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C29H20F7N5O3/c30-20-5-2-1-4-18(20)26-37-22-10-11-41(15-24(22)38-26)25(27(43)44-13-3-12-42)23-9-8-21(39-40-23)17-7-6-16(28(31,32)33)14-19(17)29(34,35)36/h1-2,4-11,14-15,25,42H,3,12-13H2
InChIKeyRHNJZLLRWKRKPZ-UHFFFAOYSA-N
MW619.50 g/mol
LogP6.20
Rot. Bonds8

About 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate

3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 50996637) has the molecular formula C29H20F7N5O3 and a molecular weight of 619.50 g/mol. Its IUPAC name is 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Name3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
PubChem CID50996637
Molecular FormulaC29H20F7N5O3
Molecular Weight619.50 g/mol
Exact Mass619.15
IUPAC Name3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
SMILESO=C(OCCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C29H20F7N5O3/c30-20-5-2-1-4-18(20)26-37-22-10-11-41(15-24(22)38-26)25(27(43)44-13-3-12-42)23-9-8-21(39-40-23)17-7-6-16(28(31,32)33)14-19(17)29(34,35)36/h1-2,4-11,14-15,25,42H,3,12-13H2
InChIKeyRHNJZLLRWKRKPZ-UHFFFAOYSA-N
XLogP6.20
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The IUPAC name of 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate (CID 50996637) is 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate.
What is the SMILES notation for 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The canonical SMILES for 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is O=C(OCCCO)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1ccc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
The InChIKey is RHNJZLLRWKRKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F7N5O3/c30-20-5-2-1-4-18(20)26-37-22-10-11-41(15-24(22)38-26)25(27(43)44-13-3-12-42)23-9-8-21(39-40-23)17-7-6-16(28(31,32)33)14-19(17)29(34,35)36/h1-2,4-11,14-15,25,42H,3,12-13H2.
What are the key properties of 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate?
3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate has a molecular weight of 619.50 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate is sourced from PubChem (CID 50996637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).