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

C29H26F5N3O6S — CID 135257551

IUPAC4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C29H26F5N3O6S/c30-22-23(31)25(33)27(26(34)24(22)32)44(42,43)37-11-10-20(37)28(39)36(17-7-8-18(29(40)41)21(38)12-17)14-15-6-9-19(35-13-15)16-4-2-1-3-5-16/h6-9,12-13,16,20,38H,1-5,10-11,14H2,(H,40,41)/t20-/m1/s1
InChIKeyPIDDNRVMSQJLOT-HXUWFJFHSA-N
MW639.60 g/mol
LogP5.22
Rot. Bonds8

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

4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257551) has the molecular formula C29H26F5N3O6S and a molecular weight of 639.60 g/mol. Its IUPAC name is 4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
PubChem CID135257551
Molecular FormulaC29H26F5N3O6S
Molecular Weight639.60 g/mol
Exact Mass639.15
IUPAC Name4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C29H26F5N3O6S/c30-22-23(31)25(33)27(26(34)24(22)32)44(42,43)37-11-10-20(37)28(39)36(17-7-8-18(29(40)41)21(38)12-17)14-15-6-9-19(35-13-15)16-4-2-1-3-5-16/h6-9,12-13,16,20,38H,1-5,10-11,14H2,(H,40,41)/t20-/m1/s1
InChIKeyPIDDNRVMSQJLOT-HXUWFJFHSA-N
XLogP5.22
TPSA128.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 55.22
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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Related Compounds

US11299480, Example 113
CID 135241818
(2R)-N-(4-carbamoyl-3-hydroxyphenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 135241906
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[3-hydroxy-4-(methoxycarbamoyl)phenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
CID 135242115
US11299480, Example 135
CID 135242126
methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate
CID 135257576
4-[(5-cyclopentyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 135257687
US11299480, Example 53
CID 135257814
US11299480, Example 121
CID 135257898
US11299480, Example 110
CID 147608326
4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-3-fluorobenzoic acid
CID 149774442
US11299480, Example 116
CID 151690749
US11299480, Example 112
CID 152699596

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (CID 135257551) is 4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of 4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
The InChIKey is PIDDNRVMSQJLOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H26F5N3O6S/c30-22-23(31)25(33)27(26(34)24(22)32)44(42,43)37-11-10-20(37)28(39)36(17-7-8-18(29(40)41)21(38)12-17)14-15-6-9-19(35-13-15)16-4-2-1-3-5-16/h6-9,12-13,16,20,38H,1-5,10-11,14H2,(H,40,41)/t20-/m1/s1.
What are the key properties of 4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?
4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 639.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyclohexyl-3-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).