4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid

C28H25F5N4O6S — CID 152699596

IUPAC4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C28H25F5N4O6S/c29-21-22(30)24(32)26(25(33)23(21)31)44(42,43)37-11-10-19(37)27(39)36(16-7-8-17(28(40)41)20(38)12-16)13-15-6-9-18(35-34-15)14-4-2-1-3-5-14/h6-9,12,14,19,38H,1-5,10-11,13H2,(H,40,41)/t19-/m1/s1
InChIKeyZRHFAAURZRPEKD-LJQANCHMSA-N
MW640.59 g/mol
LogP4.62
Rot. Bonds8

About 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid

4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 152699596) has the molecular formula C28H25F5N4O6S and a molecular weight of 640.59 g/mol. Its IUPAC name is 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
PubChem CID152699596
Molecular FormulaC28H25F5N4O6S
Molecular Weight640.59 g/mol
Exact Mass640.14
IUPAC Name4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C28H25F5N4O6S/c29-21-22(30)24(32)26(25(33)23(21)31)44(42,43)37-11-10-19(37)27(39)36(16-7-8-17(28(40)41)20(38)12-16)13-15-6-9-18(35-34-15)14-4-2-1-3-5-14/h6-9,12,14,19,38H,1-5,10-11,13H2,(H,40,41)/t19-/m1/s1
InChIKeyZRHFAAURZRPEKD-LJQANCHMSA-N
XLogP4.62
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (CID 152699596) is 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The InChIKey is ZRHFAAURZRPEKD-LJQANCHMSA-N. The full InChI is InChI=1S/C28H25F5N4O6S/c29-21-22(30)24(32)26(25(33)23(21)31)44(42,43)37-11-10-19(37)27(39)36(16-7-8-17(28(40)41)20(38)12-16)13-15-6-9-18(35-34-15)14-4-2-1-3-5-14/h6-9,12,14,19,38H,1-5,10-11,13H2,(H,40,41)/t19-/m1/s1.
What are the key properties of 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 640.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyclohexylpyridazin-3-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 152699596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).