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

C28H24F5N3O6S — CID 135257687

IUPAC4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C28H24F5N3O6S/c29-21-22(30)24(32)26(25(33)23(21)31)43(41,42)36-10-9-19(36)27(38)35(17-7-8-18(28(39)40)20(37)11-17)13-16-6-5-15(12-34-16)14-3-1-2-4-14/h5-8,11-12,14,19,37H,1-4,9-10,13H2,(H,39,40)/t19-/m1/s1
InChIKeyRXWCTVCORFDIBA-LJQANCHMSA-N
MW625.57 g/mol
LogP4.83
Rot. Bonds8

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

4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257687) has the molecular formula C28H24F5N3O6S and a molecular weight of 625.57 g/mol. Its IUPAC name is 4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
PubChem CID135257687
Molecular FormulaC28H24F5N3O6S
Molecular Weight625.57 g/mol
Exact Mass625.13
IUPAC Name4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C28H24F5N3O6S/c29-21-22(30)24(32)26(25(33)23(21)31)43(41,42)36-10-9-19(36)27(38)35(17-7-8-18(28(39)40)20(37)11-17)13-16-6-5-15(12-34-16)14-3-1-2-4-14/h5-8,11-12,14,19,37H,1-4,9-10,13H2,(H,39,40)/t19-/m1/s1
InChIKeyRXWCTVCORFDIBA-LJQANCHMSA-N
XLogP4.83
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (CID 135257687) is 4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of 4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The InChIKey is RXWCTVCORFDIBA-LJQANCHMSA-N. The full InChI is InChI=1S/C28H24F5N3O6S/c29-21-22(30)24(32)26(25(33)23(21)31)43(41,42)36-10-9-19(36)27(38)35(17-7-8-18(28(39)40)20(37)11-17)13-16-6-5-15(12-34-16)14-3-1-2-4-14/h5-8,11-12,14,19,37H,1-4,9-10,13H2,(H,39,40)/t19-/m1/s1.
What are the key properties of 4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 625.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).