5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine

C23H20FN2O5S- — CID 66618932

IUPAC5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)cc2)nc1)S(=O)[O-]
InChIInChI=1S/C23H21FN2O5S/c24-16-9-7-15(8-10-16)20-12-11-17(13-25-20)26(32(29)30)21-5-1-4-19-18(21)3-2-6-22(19)31-14-23(27)28/h2-3,6-13,21H,1,4-5,14H2,(H,27,28)(H,29,30)/p-1
InChIKeyJFJKVRWSDMHNQQ-UHFFFAOYSA-M
MW455.49 g/mol
LogP4.03
Rot. Bonds7

About 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine

5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine (PubChem CID 66618932) has the molecular formula C23H20FN2O5S- and a molecular weight of 455.49 g/mol. Its IUPAC name is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine.

Molecular Properties

Compound Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine
PubChem CID66618932
Molecular FormulaC23H20FN2O5S-
Molecular Weight455.49 g/mol
Exact Mass455.11
IUPAC Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)cc2)nc1)S(=O)[O-]
InChIInChI=1S/C23H21FN2O5S/c24-16-9-7-15(8-10-16)20-12-11-17(13-25-20)26(32(29)30)21-5-1-4-19-18(21)3-2-6-22(19)31-14-23(27)28/h2-3,6-13,21H,1,4-5,14H2,(H,27,28)(H,29,30)/p-1
InChIKeyJFJKVRWSDMHNQQ-UHFFFAOYSA-M
XLogP4.03
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ono 1301
CID 6536812
2-[[5-[3-Oxo-3-(2-phenyl-2-pyridin-3-ylhydrazinyl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355384
2-[[5-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10455364
(6-{2-[(E)-Phenyl-pyridin-4-yl-methoxyimino]-propyl}-5,6,7,8-tetrahydro-naphthalen-1-yloxy)-acetic acid
CID 15290511
(6-{2-[(E)-Phenyl-pyridin-2-yl-methoxyimino]-propyl}-5,6,7,8-tetrahydro-naphthalen-1-yloxy)-acetic acid
CID 15290512
(6-{2-[(E)-Phenyl-pyridin-3-yl-methoxyimino]-pentyl}-5,6,7,8-tetrahydro-naphthalen-1-yloxy)-acetic acid
CID 44267574
2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 72946354
(6-{2-[(E)-Phenyl-pyridin-3-yl-methoxyimino]-propyl}-5,6,7,8-tetrahydro-naphthalen-1-yloxy)-acetic acid
CID 10321242
2-[[5-[2-[(Z)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 6324632
(7,8-Dihydro-5-((E)-((a-(3-pyridyl)benzylidene)aminooxy)ethyl)-1-naphthyloxy)acetic acid
CID 9576846
[Rac]-[4-(methyl-{1-[2-methyl-6-(4-trifluoromethyl-phenyl)-pyridin-3-yl]-ethyl}-amino)-naphthalen-1-yloxy]-acetic acid
CID 11202730
2-[4-[Methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]butyl]amino]naphthalen-1-yl]oxyacetic acid
CID 11375875

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine?
The IUPAC name of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine (CID 66618932) is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine.
What is the SMILES notation for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine?
The canonical SMILES for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)cc2)nc1)S(=O)[O-].
What is the InChIKey of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine?
The InChIKey is JFJKVRWSDMHNQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21FN2O5S/c24-16-9-7-15(8-10-16)20-12-11-17(13-25-20)26(32(29)30)21-5-1-4-19-18(21)3-2-6-22(19)31-14-23(27)28/h2-3,6-13,21H,1,4-5,14H2,(H,27,28)(H,29,30)/p-1.
What are the key properties of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine?
5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine has a molecular weight of 455.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(4-fluorophenyl)pyridine is sourced from PubChem (CID 66618932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).