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

C27H23F5N4O6S — CID 135257898

IUPAC4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2cnc(C3CCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C27H23F5N4O6S/c28-20-21(29)23(31)25(24(32)22(20)30)43(41,42)36-8-7-18(36)26(38)35(15-5-6-16(27(39)40)19(37)9-15)12-14-10-34-17(11-33-14)13-3-1-2-4-13/h5-6,9-11,13,18,37H,1-4,7-8,12H2,(H,39,40)/t18-/m1/s1
InChIKeyOZWUNMGRFHTKNB-GOSISDBHSA-N
MW626.56 g/mol
LogP4.23
Rot. Bonds8

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

4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257898) has the molecular formula C27H23F5N4O6S and a molecular weight of 626.56 g/mol. Its IUPAC name is 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
PubChem CID135257898
Molecular FormulaC27H23F5N4O6S
Molecular Weight626.56 g/mol
Exact Mass626.13
IUPAC Name4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2cnc(C3CCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C27H23F5N4O6S/c28-20-21(29)23(31)25(24(32)22(20)30)43(41,42)36-8-7-18(36)26(38)35(15-5-6-16(27(39)40)19(37)9-15)12-14-10-34-17(11-33-14)13-3-1-2-4-13/h5-6,9-11,13,18,37H,1-4,7-8,12H2,(H,39,40)/t18-/m1/s1
InChIKeyOZWUNMGRFHTKNB-GOSISDBHSA-N
XLogP4.23
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.56
LogP ≤ 54.23
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-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (CID 135257898) is 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2cnc(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-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The InChIKey is OZWUNMGRFHTKNB-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23F5N4O6S/c28-20-21(29)23(31)25(24(32)22(20)30)43(41,42)36-8-7-18(36)26(38)35(15-5-6-16(27(39)40)19(37)9-15)12-14-10-34-17(11-33-14)13-3-1-2-4-13/h5-6,9-11,13,18,37H,1-4,7-8,12H2,(H,39,40)/t18-/m1/s1.
What are the key properties of 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 626.56 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopentylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).