2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid

C38H32FN5O6S — CID 166487561

IUPAC2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc3n(c(=O)c2)[C@H](c2[nH]c(-c4ccc(N(Cc5ccccc5)Cc5ccccc5)nc4F)nc2C(=O)O)CC3)cc1
InChIInChI=1S/C38H32FN5O6S/c1-24-12-15-29(16-13-24)51(48,49)50-28-20-27-14-18-31(44(27)33(45)21-28)34-35(38(46)47)42-37(41-34)30-17-19-32(40-36(30)39)43(22-25-8-4-2-5-9-25)23-26-10-6-3-7-11-26/h2-13,15-17,19-21,31H,14,18,22-23H2,1H3,(H,41,42)(H,46,47)/t31-/m0/s1
InChIKeyKQRJJNNBLYFTTQ-HKBQPEDESA-N
MW705.77 g/mol
LogP6.29
Rot. Bonds11

About 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid

2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid (PubChem CID 166487561) has the molecular formula C38H32FN5O6S and a molecular weight of 705.77 g/mol. Its IUPAC name is 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid
PubChem CID166487561
Molecular FormulaC38H32FN5O6S
Molecular Weight705.77 g/mol
Exact Mass705.21
IUPAC Name2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc3n(c(=O)c2)[C@H](c2[nH]c(-c4ccc(N(Cc5ccccc5)Cc5ccccc5)nc4F)nc2C(=O)O)CC3)cc1
InChIInChI=1S/C38H32FN5O6S/c1-24-12-15-29(16-13-24)51(48,49)50-28-20-27-14-18-31(44(27)33(45)21-28)34-35(38(46)47)42-37(41-34)30-17-19-32(40-36(30)39)43(22-25-8-4-2-5-9-25)23-26-10-6-3-7-11-26/h2-13,15-17,19-21,31H,14,18,22-23H2,1H3,(H,41,42)(H,46,47)/t31-/m0/s1
InChIKeyKQRJJNNBLYFTTQ-HKBQPEDESA-N
XLogP6.29
TPSA147.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.77
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid (CID 166487561) is 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid is Cc1ccc(S(=O)(=O)Oc2cc3n(c(=O)c2)[C@H](c2[nH]c(-c4ccc(N(Cc5ccccc5)Cc5ccccc5)nc4F)nc2C(=O)O)CC3)cc1.
What is the InChIKey of 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid?
The InChIKey is KQRJJNNBLYFTTQ-HKBQPEDESA-N. The full InChI is InChI=1S/C38H32FN5O6S/c1-24-12-15-29(16-13-24)51(48,49)50-28-20-27-14-18-31(44(27)33(45)21-28)34-35(38(46)47)42-37(41-34)30-17-19-32(40-36(30)39)43(22-25-8-4-2-5-9-25)23-26-10-6-3-7-11-26/h2-13,15-17,19-21,31H,14,18,22-23H2,1H3,(H,41,42)(H,46,47)/t31-/m0/s1.
What are the key properties of 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid?
2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid has a molecular weight of 705.77 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-5-[(3S)-7-(4-methylphenyl)sulfonyloxy-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 166487561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).