3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite

C29H21F7N5O5S- — CID 123536739

IUPAC3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite
SMILESO=C(OCCCOS(=O)[O-])C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)N1C=Cc2nc(-c3ccccc3F)[nH]c2C1
InChIInChI=1S/C29H22F7N5O5S/c30-20-5-2-1-4-18(20)26-37-22-10-11-41(15-24(22)38-26)25(27(42)45-12-3-13-46-47(43)44)23-9-8-21(39-40-23)17-7-6-16(28(31,32)33)14-19(17)29(34,35)36/h1-2,4-11,14,25H,3,12-13,15H2,(H,37,38)(H,43,44)/p-1
InChIKeyPIWBVYJVBBRGDJ-UHFFFAOYSA-M
MW684.57 g/mol
LogP5.98
Rot. Bonds10

About 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite

3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite (PubChem CID 123536739) has the molecular formula C29H21F7N5O5S- and a molecular weight of 684.57 g/mol. Its IUPAC name is 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite.

Molecular Properties

Compound Name3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite
PubChem CID123536739
Molecular FormulaC29H21F7N5O5S-
Molecular Weight684.57 g/mol
Exact Mass684.12
IUPAC Name3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite
SMILESO=C(OCCCOS(=O)[O-])C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)N1C=Cc2nc(-c3ccccc3F)[nH]c2C1
InChIInChI=1S/C29H22F7N5O5S/c30-20-5-2-1-4-18(20)26-37-22-10-11-41(15-24(22)38-26)25(27(42)45-12-3-13-46-47(43)44)23-9-8-21(39-40-23)17-7-6-16(28(31,32)33)14-19(17)29(34,35)36/h1-2,4-11,14,25H,3,12-13,15H2,(H,37,38)(H,43,44)/p-1
InChIKeyPIWBVYJVBBRGDJ-UHFFFAOYSA-M
XLogP5.98
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite?
The IUPAC name of 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite (CID 123536739) is 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite.
What is the SMILES notation for 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite?
The canonical SMILES for 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite is O=C(OCCCOS(=O)[O-])C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)N1C=Cc2nc(-c3ccccc3F)[nH]c2C1.
What is the InChIKey of 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite?
The InChIKey is PIWBVYJVBBRGDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H22F7N5O5S/c30-20-5-2-1-4-18(20)26-37-22-10-11-41(15-24(22)38-26)25(27(42)45-12-3-13-46-47(43)44)23-9-8-21(39-40-23)17-7-6-16(28(31,32)33)14-19(17)29(34,35)36/h1-2,4-11,14,25H,3,12-13,15H2,(H,37,38)(H,43,44)/p-1.
What are the key properties of 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite?
3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite has a molecular weight of 684.57 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite is sourced from PubChem (CID 123536739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).